Gaussian 09 GINC-KIMIK2032 CBGUSER 000267119 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 326.1989999999998 0 1 AuxInfo=1/0/N:25,12,13,16,17,15,21,22,19,14,24,11,10,23,20,18,9,6,8,7,5,3,4,1,2/E:(2,3)(4,5)(7,8)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1,25.1/rA:42O1O1O1O1O1NNNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;;s9;s9;s9;s9;s10;s10;s11;s11;s7s14;s15;s6s18s19;s16;s17;s8s21s22;s5s6;s24;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s19;s21;s22;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26975.inp" -scrdir="/scratch/" chk=000267119.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 000267119 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R38 R39 R40 R41 R42 R43 1 2 3 4 5 6 6 6 7 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 21 21 22 22 24 25 25 25 7 7 8 8 24 20 24 39 18 23 10 11 12 13 14 15 16 17 26 27 28 29 30 31 18 32 19 33 21 34 22 35 20 20 36 23 37 23 38 25 40 41 42 1.2183 1.2334 1.2207 1.2209 1.2105 1.4073 1.4306 1.0481 1.4599 1.4771 1.5288 1.5341 1.5396 1.5403 1.3872 1.4143 1.4084 1.4028 1.0958 1.0964 1.0976 1.098 1.0958 1.0962 1.4169 1.1001 1.3818 1.0939 1.3918 1.0918 1.3954 1.0909 1.4234 1.419 1.1006 1.4046 1.0956 1.402 1.0958 1.4975 1.1007 1.1043 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 20 20 24 1 1 2 3 3 4 10 10 10 11 11 12 9 9 14 9 9 16 9 9 9 26 26 27 9 9 9 29 29 30 10 10 18 10 10 19 11 11 21 11 11 22 7 7 14 15 15 20 6 6 18 16 16 23 17 17 23 8 8 21 5 5 6 24 24 24 40 40 41 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 24 39 39 2 18 18 4 23 23 11 12 13 12 13 13 14 15 15 16 17 17 26 27 28 27 28 28 29 30 31 30 31 31 18 32 32 19 33 33 21 34 34 22 35 35 14 20 20 20 36 36 18 19 19 23 37 37 23 38 38 21 22 22 6 25 25 40 41 42 41 42 42 126.6593 116.0488 117.2919 122.9733 118.5041 118.5226 124.6949 117.6673 117.6374 109.6047 106.7672 112.8382 112.6841 105.9287 109.1276 119.5601 122.1707 118.2243 118.935 121.8425 119.1812 112.0526 112.0034 110.8497 107.8756 106.8758 106.9013 110.9579 111.8535 112.0466 106.7188 106.9241 108.0598 121.6701 120.4836 117.846 121.2708 119.9711 118.7579 120.8274 119.835 119.3375 120.6614 120.6222 118.7163 116.2858 123.9147 119.799 121.2995 119.5368 119.1636 120.7247 121.547 117.7283 119.15 121.1053 119.7447 119.3368 120.8831 119.78 119.5497 119.6084 120.8418 122.2627 124.8196 112.9177 112.7208 110.0652 112.7535 106.7961 107.3653 106.7898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 39 39 20 20 39 39 1 1 2 2 3 3 4 4 11 11 12 12 13 13 10 10 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 9 9 15 15 9 9 14 14 9 9 17 17 9 9 16 16 10 10 32 32 10 10 33 33 11 11 34 34 11 11 35 35 7 7 14 14 15 15 36 36 16 16 37 37 17 17 38 38 5 5 5 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 20 20 20 20 24 24 24 24 18 18 18 18 23 23 23 23 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 25 25 25 25 25 25 18 19 18 19 5 25 5 25 14 20 14 20 21 22 21 22 14 15 14 15 14 15 16 17 16 17 16 17 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 18 32 18 32 19 33 19 33 21 34 21 34 22 35 22 35 7 20 7 20 20 36 20 36 23 37 23 37 23 38 23 38 6 19 6 19 6 18 6 18 8 22 8 22 8 21 8 21 40 41 42 40 41 42 -179.6939 0.2665 0.2641 -179.7755 0.088 -179.9178 -179.8696 0.1246 -1.1237 178.6414 178.993 -1.2419 -0.1389 179.7329 -179.9457 -0.0739 -48.4593 134.0205 73.876 -103.6442 -166.2415 16.2382 -45.4183 136.9396 -164.1551 18.2028 76.5951 -101.047 173.9813 -64.6264 54.6773 -65.6381 55.7543 175.0579 51.7359 173.1282 -67.5681 175.5345 -65.419 56.0997 55.6137 174.6602 -63.821 -65.9513 53.0952 174.614 -178.393 1.8195 -0.7752 179.4373 178.5313 -1.3087 0.9793 -178.8607 -178.102 2.0422 -0.3962 179.748 178.0809 -1.7852 0.4444 -179.4216 179.7888 0.0135 -0.4183 179.8063 -0.4144 179.7295 179.4275 -0.4286 0.1992 -179.816 -179.9443 0.0405 -0.2962 179.7524 179.5723 -0.3791 0.7615 -179.2003 -179.4812 0.5569 179.6778 -0.3606 -0.4656 179.496 179.8234 -0.0468 -0.1616 179.9682 -179.7753 0.0948 0.1766 -179.9532 118.8351 -0.2736 -119.3956 -61.1589 179.7324 60.6104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 252 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 42 42 42 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= 17020 NPrTT= 88147 LenC2= 14009 LenP2D= 43962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.61D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00235 0.00343 0.00476 0.00672 0.00799 0.00906 0.00999 0.01287 0.01352 0.01434 0.01553 0.01594 0.01652 0.01751 0.01777 0.01816 0.01995 0.02020 0.02041 0.02074 0.02083 0.02101 0.02109 0.02111 0.02123 0.02136 0.02167 0.02193 0.05255 0.05296 0.05301 0.05605 0.05613 0.05778 0.05837 0.07269 0.07484 0.09586 0.09755 0.13749 0.15164 0.15445 0.15911 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16009 0.16024 0.16071 0.16770 0.20029 0.21996 0.22338 0.22707 0.23457 0.23549 0.23899 0.24392 0.24967 0.24980 0.24999 0.25000 0.25001 0.25104 0.25436 0.25958 0.28438 0.28527 0.29006 0.30133 0.30325 0.32374 0.33199 0.33487 0.33608 0.33619 0.33727 0.33910 0.33952 0.34095 0.34130 0.34153 0.34156 0.34173 0.34240 0.34368 0.34619 0.34752 0.35545 0.36460 0.38431 0.39856 0.40221 0.41148 0.41742 0.42004 0.42727 0.43099 0.44833 0.45136 0.45667 0.46520 0.46983 0.48147 0.57204 0.65247 0.88846 0.95027 0.95095 0.98793 1.02078 RFO step: Lambda=-1.99322096D-06. 1 2 3 0.00172875 0.00000162 0.00000000 0.00000360 0.00000346 0.00000346 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 R38 R39 R40 R41 R42 R43 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 A72 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 2.43280 2.48075 2.44184 2.44162 2.38824 2.65105 2.65969 1.95878 2.78138 2.80236 2.92635 2.92641 2.94433 2.94621 2.65878 2.68737 2.69073 2.68069 2.08844 2.08725 2.08639 2.08597 2.08835 2.08700 2.67365 2.06713 2.65381 2.06766 2.65508 2.07039 2.66483 2.06589 2.72456 2.69251 2.06208 2.66981 2.06554 2.66312 2.06591 2.88073 2.08908 2.07694 2.08902 2.24375 1.96965 2.06978 2.12253 2.08082 2.07984 2.16432 2.05886 2.06001 1.91708 1.87462 1.95836 1.96363 1.86930 1.88196 2.08462 2.15263 2.04477 2.07827 2.14049 2.06336 1.94272 1.95348 1.91008 1.89696 1.87882 1.87922 1.91071 1.93952 1.95583 1.87865 1.88026 1.89635 2.12114 2.11371 2.04830 2.13342 2.09409 2.05567 2.12095 2.08393 2.07825 2.11637 2.09784 2.06897 2.02424 2.14024 2.11870 2.11600 2.11173 2.05545 2.11275 2.13811 2.03233 2.06935 2.12888 2.08495 2.07331 2.12567 2.08420 2.07949 2.08070 2.12300 2.16335 2.14785 1.97199 1.93831 1.89958 1.93892 1.90327 1.87970 1.90351 -3.13190 0.01166 0.00638 -3.13324 -0.00307 3.13735 -3.14119 -0.00077 -0.01212 3.12485 3.13011 -0.01611 -0.00031 -3.14068 -3.14006 0.00276 -0.88811 2.30688 1.25267 -1.83552 -2.96526 0.22973 -0.90270 2.28926 -2.98994 0.20202 1.22835 -1.86288 3.05540 -1.10103 0.98080 -1.11605 1.01071 3.09253 0.94139 3.06815 -1.13321 3.08291 -1.12745 0.99789 0.97790 3.05073 -1.10712 -1.13937 0.93346 3.05880 -3.08929 0.06140 0.00217 -3.13032 3.08986 -0.05546 0.00054 3.13840 -3.08899 0.06326 0.00447 -3.12647 3.08846 -0.05674 -0.00317 3.13480 3.13550 -0.00153 -0.01486 3.13129 -0.00397 3.13932 3.14128 0.00138 -0.00080 -3.14113 3.13017 -0.01016 -0.00173 3.13840 -3.13977 0.00036 0.00494 -3.13851 -3.14152 -0.00178 -3.13903 0.00445 0.00092 -3.13879 3.13849 -0.00435 -0.00433 3.13601 -3.13724 0.00560 0.00578 -3.13456 2.09029 -0.00512 -2.10120 -1.05014 3.13764 1.04155 -0.00050 0.00004 -0.00036 -0.00037 -0.00023 -0.00005 -0.00011 0.00014 -0.00047 -0.00020 -0.00013 -0.00008 -0.00006 -0.00005 -0.00012 0.00000 -0.00009 -0.00005 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00003 -0.00005 0.00006 -0.00009 0.00000 -0.00011 0.00001 -0.00010 -0.00002 -0.00017 -0.00008 0.00006 -0.00005 0.00002 -0.00004 0.00002 -0.00009 -0.00002 0.00001 -0.00001 -0.00025 0.00012 0.00013 0.00013 0.00003 -0.00016 0.00003 -0.00002 -0.00001 -0.00001 -0.00004 0.00003 0.00006 -0.00005 0.00002 -0.00004 -0.00001 0.00005 -0.00008 0.00004 0.00003 0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00002 0.00003 0.00001 -0.00005 -0.00001 0.00001 0.00002 -0.00005 0.00002 0.00003 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00015 -0.00015 0.00000 -0.00005 0.00005 0.00000 -0.00007 -0.00001 0.00007 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00017 0.00007 0.00010 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 0.00002 -0.00002 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0.00041 -0.00030 -0.00020 -0.00072 -0.00062 0.00063 0.00052 0.00068 0.00057 -0.00089 -0.00137 -0.00095 -0.00143 -0.00080 -0.00008 -0.00075 -0.00002 0.00060 -0.00015 0.00050 -0.00025 -0.00009 -0.00018 0.00002 -0.00007 0.00062 0.00020 0.00109 0.00067 0.00109 0.00069 0.00031 -0.00008 -0.00057 -0.00017 0.00015 0.00054 0.00024 -0.00026 0.00032 -0.00018 -0.00050 0.00000 -0.00009 0.00041 0.00082 0.00069 0.00051 -0.00057 -0.00070 -0.00088 -0.00064 0.00003 -0.00046 -0.00049 -0.00024 0.00003 -0.00012 0.00032 -0.00143 -0.00073 -0.00031 -0.00025 -0.00017 -0.00018 -0.00031 0.00001 -0.00013 -0.00014 -0.00009 -0.00006 -0.00004 -0.00004 -0.00006 -0.00005 0.00005 0.00014 -0.00020 -0.00001 -0.00023 0.00001 -0.00019 -0.00003 -0.00013 -0.00010 0.00010 0.00000 0.00005 -0.00002 0.00005 -0.00037 -0.00004 0.00005 -0.00003 -0.00074 0.00009 0.00065 0.00025 -0.00001 -0.00024 0.00010 -0.00007 -0.00003 -0.00013 -0.00015 0.00011 0.00033 -0.00046 0.00032 -0.00013 -0.00006 0.00020 -0.00021 0.00014 0.00010 0.00014 -0.00015 0.00013 -0.00002 -0.00017 0.00006 0.00017 0.00010 -0.00028 -0.00001 -0.00006 0.00009 -0.00004 0.00001 0.00003 -0.00009 -0.00005 0.00014 -0.00007 -0.00004 0.00011 -0.00009 0.00009 0.00000 0.00024 -0.00003 -0.00022 -0.00014 0.00020 -0.00006 -0.00027 -0.00001 0.00029 0.00013 -0.00005 -0.00008 0.00014 -0.00013 -0.00001 0.00006 0.00014 -0.00020 -0.00038 0.00009 0.00030 0.00005 0.00014 0.00013 -0.00010 -0.00011 -0.00011 0.00027 0.00035 0.00115 0.00123 -0.00037 0.00118 -0.00129 0.00025 0.00121 0.00065 0.00238 0.00182 -0.00035 -0.00015 0.00047 0.00066 0.00164 0.00126 0.00187 0.00150 0.00223 0.00186 0.00084 0.00025 0.00090 0.00031 0.00061 0.00002 -0.00015 -0.00018 -0.00011 -0.00020 -0.00024 -0.00017 -0.00037 -0.00041 -0.00034 0.00067 0.00083 0.00081 0.00107 0.00123 0.00121 0.00076 0.00091 0.00089 -0.00030 -0.00028 0.00005 0.00006 0.00021 0.00024 -0.00015 -0.00012 -0.00014 -0.00022 0.00042 0.00035 -0.00002 -0.00022 -0.00060 -0.00079 -0.00060 -0.00004 -0.00061 -0.00005 0.00023 -0.00014 0.00021 -0.00017 0.00006 -0.00018 0.00013 -0.00010 0.00028 0.00028 0.00047 0.00047 0.00078 0.00071 0.00019 0.00011 -0.00028 -0.00021 0.00008 0.00016 -0.00019 -0.00039 0.00003 -0.00016 0.00002 0.00022 0.00003 0.00022 0.00074 0.00075 0.00072 -0.00079 -0.00078 -0.00081 2.43216 2.48078 2.44138 2.44113 2.38800 2.65108 2.65956 1.95911 2.77996 2.80163 2.92604 2.92617 2.94416 2.94603 2.65847 2.68738 2.69060 2.68055 2.08835 2.08719 2.08634 2.08594 2.08829 2.08695 2.67369 2.06728 2.65361 2.06765 2.65485 2.07040 2.66463 2.06586 2.72442 2.69241 2.06218 2.66981 2.06559 2.66310 2.06596 2.88036 2.08904 2.07698 2.08899 2.24302 1.96973 2.07043 2.12278 2.08081 2.07960 2.16441 2.05879 2.05998 1.91695 1.87447 1.95847 1.96396 1.86884 1.88228 2.08449 2.15257 2.04497 2.07806 2.14063 2.06346 1.94286 1.95333 1.91021 1.89694 1.87865 1.87928 1.91088 1.93961 1.95554 1.87864 1.88020 1.89644 2.12110 2.11372 2.04833 2.13333 2.09404 2.05581 2.12088 2.08389 2.07836 2.11628 2.09793 2.06897 2.02448 2.14021 2.11848 2.11586 2.11193 2.05539 2.11247 2.13810 2.03261 2.06948 2.12883 2.08487 2.07345 2.12554 2.08419 2.07955 2.08084 2.12280 2.16296 2.14793 1.97229 1.93836 1.89972 1.93905 1.90316 1.87959 1.90339 -3.13163 0.01201 0.00753 -3.13201 -0.00345 3.13852 3.14070 -0.00052 -0.01091 3.12550 3.13249 -0.01429 -0.00065 -3.14083 -3.13959 0.00342 -0.88648 2.30814 1.25455 -1.83402 -2.96303 0.23159 -0.90187 2.28950 -2.98904 0.20233 1.22896 -1.86286 3.05526 -1.10121 0.98069 -1.11625 1.01047 3.09236 0.94102 3.06774 -1.13355 3.08358 -1.12662 0.99870 0.97897 3.05196 -1.10591 -1.13861 0.93437 3.05969 -3.08958 0.06112 0.00222 -3.13026 3.09008 -0.05522 0.00039 3.13827 -3.08913 0.06304 0.00489 -3.12612 3.08844 -0.05696 -0.00377 3.13401 3.13491 -0.00157 -0.01547 3.13124 -0.00374 3.13917 3.14148 0.00121 -0.00074 -3.14131 3.13030 -0.01026 -0.00145 3.13868 -3.13929 0.00083 0.00572 -3.13780 -3.14133 -0.00167 -3.13931 0.00424 0.00100 -3.13863 3.13830 -0.00474 -0.00429 3.13585 -3.13722 0.00582 0.00580 -3.13434 2.09103 -0.00437 -2.10048 -1.05093 3.13685 1.04074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000499 0.000079 0.006315 0.001729 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.820484e-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 R38 R39 R40 R41 R42 R43 1 2 3 4 5 6 6 6 7 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 21 21 22 22 24 25 25 25 7 7 8 8 24 20 24 39 18 23 10 11 12 13 14 15 16 17 26 27 28 29 30 31 18 32 19 33 21 34 22 35 20 20 36 23 37 23 38 25 40 41 42 1.2874 1.3128 1.2922 1.292 1.2638 1.4029 1.4074 1.0365 1.4718 1.4829 1.5486 1.5486 1.5581 1.5591 1.407 1.4221 1.4239 1.4186 1.1052 1.1045 1.1041 1.1038 1.1051 1.1044 1.4148 1.0939 1.4043 1.0942 1.405 1.0956 1.4102 1.0932 1.4418 1.4248 1.0912 1.4128 1.093 1.4093 1.0932 1.5244 1.1055 1.0991 1.1055 -DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 A72 20 20 24 1 1 2 3 3 4 10 10 10 11 11 12 9 9 14 9 9 16 9 9 9 26 26 27 9 9 9 29 29 30 10 10 18 10 10 19 11 11 21 11 11 22 7 7 14 15 15 20 6 6 18 16 16 23 17 17 23 8 8 21 5 5 6 24 24 24 40 40 41 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 24 39 39 2 18 18 4 23 23 11 12 13 12 13 13 14 15 15 16 17 17 26 27 28 27 28 28 29 30 31 30 31 31 18 32 32 19 33 33 21 34 34 22 35 35 14 20 20 20 36 36 18 19 19 23 37 37 23 38 38 21 22 22 6 25 25 40 41 42 41 42 42 128.5577 112.8524 118.5896 121.612 119.2221 119.1659 124.0061 117.964 118.0298 109.8405 107.4078 112.2059 112.5075 107.1031 107.8282 119.44 123.3364 117.1568 119.0762 122.641 118.2221 111.3094 111.9263 109.4397 108.6879 107.6482 107.6712 109.4755 111.1261 112.0606 107.6387 107.7309 108.653 121.5324 121.1066 117.3591 122.2359 119.9824 117.7814 121.5217 119.4006 119.075 121.2593 120.1973 118.543 115.9805 122.6264 121.3925 121.2381 120.9931 117.7688 121.0515 122.5046 116.4438 118.5651 121.9759 119.459 118.792 121.7919 119.416 119.146 119.2152 121.6388 123.9505 123.0626 112.9868 111.0571 108.8378 111.0921 109.0491 107.6988 109.063 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0002|-DE/DX = -0.0002|-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 = -0.0002|-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 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 24 24 39 39 20 20 39 39 1 1 2 2 3 3 4 4 11 11 12 12 13 13 10 10 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 9 9 15 15 9 9 14 14 9 9 17 17 9 9 16 16 10 10 32 32 10 10 33 33 11 11 34 34 11 11 35 35 7 7 14 14 15 15 36 36 16 16 37 37 17 17 38 38 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 20 20 20 20 24 24 24 24 18 18 18 18 23 23 23 23 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 25 25 25 25 25 18 19 18 19 5 25 5 25 14 20 14 20 21 22 21 22 14 15 14 15 14 15 16 17 16 17 16 17 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 18 32 18 32 19 33 19 33 21 34 21 34 22 35 22 35 7 20 7 20 20 36 20 36 23 37 23 37 23 38 23 38 6 19 6 19 6 18 6 18 8 22 8 22 8 21 8 21 40 41 42 40 41 -179.4448 0.6681 0.3656 -179.5216 -0.1761 179.7566 180.0229 -0.0443 -0.6943 179.041 179.3419 -0.9228 -0.0176 -179.9475 -179.912 0.1581 -50.8852 132.1743 71.7728 -105.1676 -169.897 13.1625 -51.721 131.1647 -171.3108 11.575 70.3791 -106.7351 175.0616 -63.0842 56.1955 -63.9451 57.9092 177.1888 53.9376 175.7919 -64.9284 176.6378 -64.5981 57.1749 56.0298 174.7939 -63.4331 -65.281 53.4831 175.2561 -177.003 3.5182 0.1243 -179.3544 177.0362 -3.1776 0.0307 179.8169 -176.9862 3.6244 0.256 -179.1334 176.956 -3.2512 -0.1817 179.6111 179.6511 -0.0878 -0.8514 179.4097 -0.2275 179.8697 179.9818 0.0791 -0.0458 -179.9735 179.3455 -0.5822 -0.0991 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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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 326.1989999999998 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1.093224 5.628879 6.510750 6.672413 3.922865 2.157995 3.411525 9.192274 10.448840 2.220886 2.418284 3.619365 3.463183 4.502777 4.467214 3.627958 5.665657 4.347756 0.000000 5.795705 4.982849 9.695187 10.504033 2.130751 2.695868 4.705524 9.487112 4.791210 3.463641 5.838972 5.555209 4.964077 3.905282 2.177401 5.807358 7.149357 3.423972 1.091206 2.160921 7.061958 8.214269 8.158204 2.715417 4.232232 6.521291 5.902642 5.138870 6.064532 4.660390 4.753362 4.998191 2.476436 4.990892 7.490303 0.000000 6.267432 7.492590 2.434180 3.977169 8.898523 7.742475 6.497111 2.694589 4.751858 5.044393 3.468019 6.036878 5.139134 5.140954 5.825991 2.189818 3.922507 5.978688 6.578614 6.684055 1.093036 3.444268 2.170173 8.736609 9.852765 6.297736 6.182275 6.908510 5.273668 6.190658 4.643789 4.926557 6.139845 2.516454 5.015489 7.352630 0.000000 6.540140 8.598355 3.974283 2.434282 10.998043 9.469123 7.337419 2.691838 4.793829 5.834125 3.463809 4.974098 5.565920 5.795554 7.158838 3.917022 2.192741 7.057787 8.219202 8.220671 3.444714 1.093234 2.166693 10.719139 11.876069 4.674433 4.765560 6.075166 5.155465 6.530127 5.917067 4.995388 7.515165 5.012506 2.508677 9.218966 4.330343 0.000000 3.737572 1.764418 9.867637 10.583675 3.262521 1.036543 2.480792 9.685594 6.309304 4.793332 6.862737 6.818519 7.265850 3.974395 4.507768 6.786220 7.850655 2.564443 3.355911 2.042532 7.694284 8.657751 8.573646 2.109874 2.546990 7.918927 6.531815 6.674034 8.289195 7.299326 7.222980 4.636146 5.459613 6.246526 8.186159 3.709181 7.927841 9.514289 0.000000 6.131647 3.976788 12.388869 13.163297 3.176303 2.742322 4.942343 12.247209 8.480751 6.952022 9.248644 8.864697 9.240357 6.355322 6.320116 9.206119 10.286059 4.997012 4.969069 4.092502 10.181117 11.178267 11.116452 2.181046 1.105494 9.963933 8.649528 8.479383 10.311573 9.042552 9.185314 7.092476 7.054649 8.562528 10.542614 4.781051 10.370284 12.039606 2.585151 0.000000 7.355988 5.264016 12.796866 13.805572 2.568843 3.369870 6.094355 12.780766 8.981495 7.455286 9.782733 9.567175 9.484933 7.119848 6.553298 9.575685 10.966944 5.845847 5.150648 4.652762 10.563885 11.853543 11.654818 2.147965 1.099067 10.642888 9.537191 9.148731 10.586454 9.239389 9.258063 7.994694 7.090367 8.771310 11.321911 4.627240 10.631509 12.799177 3.618685 1.795319 0.000000 6.142072 3.975278 11.595216 12.637337 3.179922 2.739218 4.946857 11.630393 8.498060 6.954048 9.054319 9.167110 9.205409 6.357491 6.320578 8.739158 10.162796 4.998519 4.967225 4.091967 9.570780 10.899722 10.615705 2.181461 1.105462 10.260268 9.005333 8.941612 10.280904 9.162164 8.957241 7.092927 7.054262 8.004188 10.596845 4.776573 9.580023 11.813863 2.578848 1.785279 1.795449 0.000000 0.3849120 0.0996680 0.0913420 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= 268 268 268 269 269 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17020 NPrTT= 88147 LenC2= 13899 LenP2D= 43541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.74D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 269 269 269 269 269 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1196.02038576617 -1196.14504655510 -0.124660788929 -1193.81080207908 2.334244476016 -1196.38969840239 -2.578896323304 -1196.22196957747 0.167728824916 -1196.62512079820 -0.403151220724 -1196.60341766130 0.021703136894 -1196.69888332200 -0.095465660696 -1196.72645844029 -0.027575118288 -1196.72737721037 -0.000918770088 -1196.72755908555 -0.000181875177 -1196.72775865734 -0.000199571790 -1196.72777929390 -0.000020636563 -1196.72778918174 -0.000009887834 -1196.72779832386 -0.000009142118 -1196.72787235523 -0.000074031372 -1196.72786290373 0.000009451493 -1196.72787328007 -0.000010376330 -1196.72787359227 -0.000000312205 -1196.72787371757 -0.000000125303 -1196.72787374148 -0.000000023910 -1196.72787374321 -0.000000001728 -1196.72787374329 -0.000000000083 -1196.72787374342 -0.000000000131 -1196.72787374341 0.000000000014 -1196.72787374 25 1.192840479941e+03 -7.035993534349e+03 2.525477597745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65860909e+00 1.81368493e+00 -3.84237907e-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 37 38 39 40 41 42 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.074683846 -0.036510762 -0.047754553 -0.080622526 -0.047852758 0.018734405 -0.006818577 -0.040947876 0.086861505 0.072108076 -0.007909569 -0.063074988 -0.008498944 0.069430792 0.028167935 -0.011728405 -0.009163401 0.001825506 0.003530377 0.065437066 0.022859706 -0.052961906 0.039604084 -0.019566934 0.002642429 -0.001187417 -0.000419064 0.002379768 0.011806773 0.004410478 -0.008173185 0.004100695 -0.004653757 0.000655407 0.002412857 -0.006305382 0.000020715 0.006438806 0.002319036 -0.000434530 -0.016545162 -0.006981543 0.010239755 0.006327666 -0.002526203 -0.003223002 0.001408803 0.004418620 0.001076020 0.003098654 -0.006179759 0.013048026 0.018049370 0.001007643 -0.016415891 0.006292401 0.008822953 -0.015408347 -0.009344403 0.003193954 0.004116042 -0.007753999 0.011815047 0.013617504 -0.004479307 -0.005037553 -0.008239756 0.006053813 -0.003337195 0.020737637 -0.060103600 -0.030188393 -0.019155487 -0.007565673 0.005667773 0.005194136 0.003711006 -0.001210409 -0.000089635 -0.005149062 -0.002315132 -0.004050751 0.002557765 0.001137493 0.004084651 -0.000198145 -0.002307062 -0.004646037 0.004013176 -0.002039885 -0.000617221 -0.001461163 0.005515242 -0.003515704 0.000925574 0.002394875 -0.000343699 -0.000592015 0.000751936 -0.001823677 -0.000079139 0.000794521 -0.000514339 0.000072198 -0.001266243 0.004290511 -0.006158959 -0.003885029 0.001100091 0.000205755 -0.001405991 -0.000450679 -0.000715814 0.001797154 0.005684464 0.013478517 0.002328497 0.001671443 -0.000873618 -0.004025474 0.003192658 0.001657425 -0.000819119 0.003658741 -0.002491354 0.000475391 0.086861505 0.022005726 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1196.76032457436 -1196.76159394227 -0.001269367906 -1196.76145462723 0.000139315041 -1196.76162390426 -0.000169277030 -1196.76162571202 -0.000001807768 -1196.76178583589 -0.000160123865 -1196.76177515401 0.000010681882 -1196.76178658586 -0.000011431856 -1196.76178685635 -0.000000270487 -1196.76178697041 -0.000000114061 -1196.76178701545 -0.000000045039 -1196.76178702124 -0.000000005791 -1196.76178702192 -0.000000000675 -1196.76178702200 -0.000000000085 -1196.76178702206 -0.000000000057 -1196.76178702 15 1.191270074718e+03 -6.970617673346e+03 2.493764222465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816386 -18.815865 -18.802086 -18.802021 -18.765700 -14.227838 -14.212854 -14.061518 -10.033474 -10.003107 -9.993741 -9.980117 -9.960439 -9.953332 -9.949694 -9.945200 -9.944471 -9.944113 -9.943603 -9.938828 -9.938160 -9.934591 -9.918794 -9.914397 -9.913000 -1.123317 -1.110819 -0.978531 -0.966912 -0.955513 -0.892323 -0.831224 -0.821030 -0.785250 -0.754620 -0.733623 -0.716196 -0.712707 -0.685708 -0.658501 -0.647941 -0.643383 -0.610475 -0.589852 -0.578404 -0.556933 -0.552478 -0.532735 -0.507272 -0.502143 -0.487798 -0.483770 -0.474064 -0.470196 -0.463841 -0.457595 -0.450790 -0.438432 -0.431219 -0.429066 -0.427435 -0.423620 -0.412315 -0.409580 -0.397941 -0.390957 -0.383286 -0.378219 -0.373927 -0.367459 -0.365668 -0.357826 -0.351349 -0.343475 -0.341574 -0.331344 -0.326120 -0.314575 -0.298790 -0.283696 -0.276329 -0.271802 -0.270174 -0.261202 -0.259088 -0.258541 -0.256885 -0.240158 -0.227976 -0.227657 -0.153749 -0.140635 -0.081743 -0.072449 -0.060582 -0.053703 -0.032315 0.034739 0.047399 0.058779 0.062558 0.065954 0.069038 0.081783 0.089387 0.092512 0.100083 0.102450 0.107301 0.110145 0.116923 0.126098 0.128250 0.134448 0.139827 0.140649 0.146985 0.150934 0.155872 0.157719 0.160147 0.163228 0.165342 0.171401 0.177746 0.185034 0.188756 0.200894 0.202835 0.206402 0.207877 0.218369 0.229326 0.235049 0.240576 0.246512 0.247767 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13276 0.85881 0.99241 0.93056 1.03551 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0.25203 0.51053 0.24883 0.51039 0.24473 0.51157 0.27019 0.51174 0.25573 0.50629 0.19111 0.51609 0.22651 0.51467 0.22890 0.51634 0.22409 0.50190 0.17640 0.50671 0.20675 0.50664 0.20757 0.46758 0.17131 0.50358 0.24992 0.50483 0.22917 0.50360 0.24981 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 37 38 39 40 41 42 O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.188730 -0.256552 -0.207082 -0.207392 -0.247100 -0.431749 0.025180 0.026486 0.005082 0.548736 0.473451 -0.747515 -0.741265 -0.550053 -0.440604 -0.356262 -0.394097 0.184018 -0.343820 0.322256 -0.384440 -0.385426 0.383762 0.217098 -0.785179 0.218186 0.236514 0.240632 0.244876 0.218236 0.232526 0.302596 0.257403 0.256436 0.259570 0.321704 0.286544 0.285792 0.361107 0.246493 0.265991 0.246591 0.00000 -1.50041018e+00 1.98015767e+00 -4.95431869e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8137 5.0331 -1.2593 6.4391 -175.2173 -153.7112 -146.8878 25.3255 -9.0078 -8.0047 -16.6118 4.8942 11.7176 25.3255 -9.0078 -8.0047 -299.9726 42.6589 -13.0433 -2.1885 11.0991 -70.0098 17.7172 5.9860 10.8756 44.4534 -12694.4002 -2424.0286 -1238.3472 1141.8755 -43.9402 -47.2048 25.3028 149.0221 63.2521 -2569.9931 -2234.8596 -639.4105 -43.2022 -22.4588 78.9739 0 -1196.761787 5.103E-9 1.005E-4 -12.3504988,3.6387502,8.7117486,18.8288894,-6.6970422,-5.9513328 C01 [X(C17H17N3O5)] -1.5004102 1.9801577 -0.4954319 @ -0.000375592 0.000259396 0.000217364 -0.000113530 0.000102314 -0.000005716 -0.000003066 0.000160091 -0.000329364 -0.000256098 0.000105549 0.000239973 0.000120362 -0.000197431 -0.000092193 -0.000021795 0.000029629 -0.000009347 0.000495062 0.000077476 -0.000023042 0.000090099 -0.000192144 -0.000003380 -0.000050312 -0.000050684 -0.000020341 0.000004391 -0.000078800 -0.000065799 0.000058443 0.000051910 0.000081041 -0.000049264 -0.000008148 0.000026012 0.000040265 -0.000017597 0.000009873 -0.000012201 0.000141317 0.000048979 -0.000066363 -0.000021770 0.000023018 0.000034991 -0.000039782 -0.000030574 0.000032630 -0.000020780 0.000018323 -0.000086289 -0.000351403 -0.000129400 0.000075948 -0.000021839 -0.000051914 0.000091803 0.000091330 0.000021528 -0.000043206 0.000031587 -0.000105684 -0.000098392 0.000023635 0.000034526 0.000136137 -0.000051629 0.000046641 -0.000084422 0.000135532 0.000015445 0.000082834 0.000063590 0.000022477 -0.000038682 -0.000001364 0.000003754 0.000004352 0.000016591 0.000037583 0.000023869 0.000010213 0.000003410 -0.000014373 0.000005546 0.000013262 0.000016513 -0.000016598 0.000012468 0.000010416 -0.000034389 -0.000026667 0.000041444 -0.000029302 -0.000021141 0.000012303 -0.000005447 0.000002768 -0.000014772 -0.000005074 -0.000008082 -0.000005662 -0.000032034 0.000003736 -0.000053793 0.000008901 0.000041512 0.000001805 -0.000010078 0.000011151 0.000010075 0.000011368 -0.000023202 0.000018861 -0.000141496 -0.000008625 0.000005507 0.000006190 0.000017923 -0.000011994 -0.000011810 0.000008454 -0.000008301 0.000007435 -0.000006754 326.1989999999998 AuxInfo=1/0/N:25,12,13,16,17,15,21,22,19,14,24,11,10,23,20,18,9,6,8,7,5,3,4,1,2/E:(2,3)(4,5)(7,8)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1,25.1/rA:42O1O1O1O1O1NNNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;;s9;s9;s9;s9;s10;s10;s11;s11;s7s14;s15;s6s18s19;s16;s17;s8s21s22;s5s6;s24;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s19;s21;s22;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000267119 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H17N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.1989999999998 0 1 AuxInfo=1/0/N:25,12,13,16,17,15,21,22,19,14,24,11,10,23,20,18,9,6,8,7,5,3,4,1,2/E:(2,3)(4,5)(7,8)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1,25.1/rA:42O1O1O1O1O1NNNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;;s9;s9;s9;s9;s10;s10;s11;s11;s7s14;s15;s6s18s19;s16;s17;s8s21s22;s5s6;s24;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s19;s21;s22;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-919.inp" -scrdir="/scratch/" chk=000267119-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 000267119 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000491 0.000107 0.029444 0.011490 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.198504e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2088.8216619337 284 668 284 90 90 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 42 42 42 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 0 0 0 0 0 0 326.1989999999998 AuxInfo=1/0/N:25,12,13,16,17,15,21,22,19,14,24,11,10,23,20,18,9,6,8,7,5,3,4,1,2/E:(2,3)(4,5)(7,8)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1,25.1/rA:42O1O1O1O1O1NNNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;;s9;s9;s9;s9;s10;s10;s11;s11;s7s14;s15;s6s18s19;s16;s17;s8s21s22;s5s6;s24;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s19;s21;s22;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269885 0.000000 7.559047 9.117177 0.000000 7.683419 9.620980 2.281790 0.000000 6.516354 4.972337 11.207162 12.151785 0.000000 4.244170 2.626019 9.836514 10.605391 2.358996 0.000000 1.287383 1.312756 8.113194 8.485641 5.252419 2.959191 0.000000 7.085724 8.853749 1.292166 1.292048 11.108558 9.655940 7.744973 0.000000 5.042551 6.196894 6.552320 6.570097 6.793027 5.851443 4.993602 5.854807 0.000000 4.130289 4.857542 7.083509 7.398266 5.348000 4.304576 3.765153 6.558692 1.548556 0.000000 4.981532 6.468116 5.045118 5.045444 7.740391 6.554647 5.207866 4.308050 1.548592 2.534560 0.000000 5.257002 6.568984 7.537621 7.118629 7.466323 6.438381 5.357650 6.646862 1.558074 2.503852 2.583217 0.000000 6.507488 7.431946 7.027560 7.197710 7.086334 6.636603 6.313641 6.432393 1.559068 2.579463 2.499784 2.519073 0.000000 2.724207 3.647992 6.997602 7.264872 5.391912 3.772241 2.447967 6.476422 2.553302 1.406964 3.003372 3.145748 3.882305 0.000000 4.973269 5.084842 8.064036 8.612794 4.225339 3.759403 4.265684 7.680299 2.615496 1.422094 3.743289 3.516385 2.945781 2.414202 0.000000 5.193005 6.468765 4.182618 4.803022 7.600101 6.477265 5.315201 3.778245 2.562943 3.012645 1.423870 3.900038 3.131875 3.382421 3.953912 0.000000 5.380616 7.202439 4.806594 4.188832 9.014247 7.660281 5.899738 3.782903 2.603881 3.728396 1.418558 2.932395 3.515353 3.933109 5.035587 2.439270 0.000000 2.381968 2.402686 7.888397 8.347923 4.419269 2.476557 1.471844 7.509738 3.870108 2.462399 4.359985 4.409537 5.037483 1.414832 2.796609 4.497897 5.305754 0.000000 4.817800 4.306375 8.851789 9.549198 2.885665 2.479190 3.816124 8.573926 3.909982 2.474879 4.900558 4.682229 4.346446 2.814077 1.404334 4.942732 6.170922 2.436886 0.000000 3.707564 2.889809 8.809411 9.472225 2.988063 1.402875 2.556030 8.538584 4.449056 2.901835 5.197746 5.092540 5.267455 2.491100 2.465278 5.214821 6.330899 1.441772 1.424816 0.000000 5.765431 7.190992 2.778494 3.654619 8.737289 7.500710 6.077433 2.497183 3.870104 4.358148 2.468464 5.048995 4.389309 4.490389 5.315766 1.405009 2.829747 5.512285 6.205244 6.332017 0.000000 5.935987 7.864146 3.651459 2.779411 10.005834 8.554472 6.599887 2.495043 3.899573 4.887201 2.465145 4.340006 4.675954 4.923607 6.173162 2.824075 1.410166 6.196488 7.233502 7.289231 2.463909 0.000000 6.103112 7.847337 2.380318 2.381035 9.865775 8.468386 6.667331 1.482947 4.372131 5.120911 2.825108 5.203914 5.010292 5.138722 6.269710 2.422465 2.426701 6.270189 7.229866 7.273209 1.412801 1.409263 0.000000 5.643672 3.868319 10.931488 11.827165 1.263803 1.407445 4.356739 10.823175 6.836133 5.307505 7.651962 7.454578 7.392365 5.019608 4.450339 7.514075 8.841012 3.820882 3.047493 2.531865 8.570338 9.767644 9.630919 0.000000 6.278345 4.166109 11.952364 12.887793 2.454206 2.445503 5.027683 11.898037 8.235268 6.691086 8.967838 8.798276 8.877546 6.215918 5.937621 8.788179 10.098277 4.887948 4.543022 3.811830 9.748539 10.957223 10.783754 1.524415 0.000000 6.179431 7.625145 7.572160 6.926138 8.488452 7.533556 6.388934 6.590282 2.213701 3.485071 2.885844 1.105157 2.720827 4.176110 4.450089 4.264564 2.851847 5.485098 5.695280 6.177652 5.263608 4.191843 5.211989 8.529565 9.890474 0.000000 4.511792 6.032036 7.513083 6.950200 7.645189 6.313434 4.800247 6.569143 2.220993 2.790324 2.847754 1.104525 3.503997 2.904528 3.976051 4.158515 2.923070 4.116628 4.938090 5.038527 5.175121 4.237926 5.186175 7.453193 8.686958 1.795435 0.000000 5.629721 6.636475 8.553459 8.215141 7.009824 6.206924 5.537165 7.708901 2.188972 2.694797 3.528177 1.104070 2.784049 3.447905 3.317708 4.727164 4.027522 4.489730 4.389735 4.925774 5.976132 5.436923 6.250341 7.093068 8.449977 1.783307 1.783058 0.000000 7.205429 8.336813 6.881933 6.835056 8.188700 7.699798 7.159935 6.195247 2.190144 3.525534 2.688647 2.787814 1.103848 4.713732 4.040707 3.428646 3.322314 5.969355 5.443568 6.317163 4.465060 4.385527 4.845792 8.488640 9.967819 2.535154 3.781741 3.211185 0.000000 6.929812 7.644444 8.128155 8.267836 6.775088 6.584515 6.606548 7.527597 2.212221 2.883598 3.480495 2.714643 1.105106 4.250755 2.861951 4.164973 4.443371 5.254556 4.197668 5.272692 5.466158 5.686412 6.094997 7.203210 8.709733 2.957557 3.768792 2.524312 1.782980 0.000000 6.751962 7.507757 6.712476 7.221745 6.843089 6.547105 6.460568 6.310369 2.223457 2.839240 2.790110 3.504347 1.104391 4.129039 2.935824 2.884054 3.983771 5.148792 4.239238 5.234024 4.091391 4.938525 4.961059 7.213745 8.699689 3.776297 4.393174 3.776253 1.783450 1.794891 0.000000 2.307823 3.896178 6.477019 6.507776 6.420355 4.624868 2.586369 5.842567 2.764970 2.183200 2.775460 3.130286 4.271005 1.093879 3.423280 3.293064 3.351640 2.149609 3.907077 3.459907 4.179726 4.226534 4.564183 5.947519 7.033921 4.036129 2.595838 3.688674 4.907546 4.788044 4.617037 0.000000 6.043343 6.156723 8.408918 8.979504 4.604695 4.622287 5.359840 8.038610 2.841708 2.185108 4.065562 3.748773 2.560094 3.414066 1.094158 4.274712 5.368283 3.890455 2.145163 3.437941 5.648948 6.526715 6.623812 5.085733 6.607394 4.505168 4.453532 3.441359 3.639444 2.229278 2.448740 4.345396 0.000000 5.285720 6.184280 4.835078 5.770503 6.750483 5.834962 5.147661 4.655632 2.744392 2.759863 2.181606 4.256855 3.079541 3.274730 3.348036 1.095605 3.433579 4.172104 4.228287 4.622043 2.161131 3.919620 3.414709 6.749940 8.049253 4.771115 4.618015 4.885796 3.636703 3.986864 2.536648 3.515889 3.627576 0.000000 5.622612 7.504588 5.766114 4.829854 9.364978 8.005040 6.192608 4.650834 2.827308 4.041934 2.183458 2.539062 3.755215 4.246405 5.356264 3.437519 1.093224 5.628879 6.510750 6.672413 3.922864 2.157995 3.411524 9.192273 10.448839 2.220885 2.418284 3.619365 3.463183 4.502777 4.467214 3.627958 5.665657 4.347756 0.000000 5.795704 4.982849 9.695187 10.504033 2.130751 2.695869 4.705524 9.487112 4.791210 3.463641 5.838972 5.555209 4.964077 3.905282 2.177401 5.807358 7.149356 3.423972 1.091207 2.160922 7.061958 8.214269 8.158204 2.715417 4.232232 6.521291 5.902642 5.138871 6.064532 4.660390 4.753362 4.998191 2.476436 4.990892 7.490303 0.000000 6.267433 7.492590 2.434180 3.977170 8.898524 7.742475 6.497112 2.694589 4.751859 5.044394 3.468019 6.036878 5.139134 5.140954 5.825991 2.189818 3.922507 5.978688 6.578614 6.684056 1.093037 3.444268 2.170174 8.736609 9.852765 6.297736 6.182275 6.908511 5.273668 6.190659 4.643789 4.926557 6.139845 2.516454 5.015489 7.352630 0.000000 6.540140 8.598356 3.974283 2.434281 10.998043 9.469123 7.337420 2.691838 4.793829 5.834125 3.463810 4.974098 5.565920 5.795554 7.158839 3.917022 2.192742 7.057787 8.219202 8.220671 3.444714 1.093235 2.166694 10.719139 11.876069 4.674432 4.765560 6.075166 5.155465 6.530128 5.917067 4.995389 7.515165 5.012506 2.508678 9.218966 4.330344 0.000000 3.737572 1.764418 9.867637 10.583676 3.262520 1.036543 2.480792 9.685594 6.309305 4.793333 6.862737 6.818519 7.265851 3.974395 4.507769 6.786220 7.850655 2.564443 3.355910 2.042532 7.694285 8.657752 8.573647 2.109873 2.546989 7.918928 6.531816 6.674035 8.289195 7.299327 7.222981 4.636147 5.459613 6.246526 8.186159 3.709181 7.927842 9.514289 0.000000 6.131647 3.976788 12.388868 13.163297 3.176303 2.742323 4.942342 12.247209 8.480751 6.952022 9.248644 8.864697 9.240357 6.355321 6.320116 9.206119 10.286059 4.997012 4.969069 4.092502 10.181117 11.178267 11.116453 2.181046 1.105495 9.963933 8.649528 8.479383 10.311573 9.042552 9.185314 7.092476 7.054649 8.562528 10.542614 4.781052 10.370285 12.039606 2.585151 0.000000 7.355988 5.264016 12.796866 13.805572 2.568843 3.369870 6.094355 12.780767 8.981495 7.455287 9.782734 9.567175 9.484934 7.119848 6.553298 9.575685 10.966944 5.845847 5.150649 4.652763 10.563886 11.853544 11.654819 2.147965 1.099067 10.642889 9.537192 9.148732 10.586455 9.239389 9.258063 7.994694 7.090368 8.771311 11.321911 4.627241 10.631510 12.799178 3.618685 1.795320 0.000000 6.142072 3.975278 11.595216 12.637338 3.179921 2.739218 4.946857 11.630393 8.498060 6.954048 9.054319 9.167110 9.205409 6.357491 6.320579 8.739158 10.162796 4.998519 4.967225 4.091967 9.570781 10.899723 10.615705 2.181461 1.105461 10.260268 9.005333 8.941613 10.280904 9.162164 8.957241 7.092927 7.054262 8.004188 10.596845 4.776573 9.580024 11.813864 2.578848 1.785278 1.795448 0.000000 C17H17N3O5 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 0 0 0 0 0 0 326.1989999999998 AuxInfo=1/0/N:25,12,13,16,17,15,21,22,19,14,24,11,10,23,20,18,9,6,8,7,5,3,4,1,2/E:(2,3)(4,5)(7,8)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1,25.1/rA:42O1O1O1O1O1NNNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;;s9;s9;s9;s9;s10;s10;s11;s11;s7s14;s15;s6s18s19;s16;s17;s8s21s22;s5s6;s24;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s19;s21;s22;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3849121 0.0996680 0.0913420 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= 17020 NPrTT= 88147 LenC2= 13899 LenP2D= 43541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.74D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 268 268 269 269 269 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1196.01561952629 -1196.15034772220 -0.134728195906 -1192.34239374084 3.807953981356 -1194.44552805245 -2.103134311606 -1193.46778216519 0.977745887255 -1196.64261441093 -3.174832245740 -1194.30823403530 2.334380375629 -1196.41958908194 -2.111355046634 -1196.63320714414 -0.213618062199 -1196.72539652727 -0.092189383134 -1196.75513041555 -0.029733888280 -1196.76109449113 -0.005964075579 -1196.76165110302 -0.000556611891 -1196.76169712390 -0.000046020878 -1196.76170735766 -0.000010233763 -1196.76171441130 -0.000007053640 -1196.76182084008 -0.000106428782 -1196.76182555102 -0.000004710938 -1196.76181712890 0.000008422126 -1196.76182591033 -0.000008781436 -1196.76182671677 -0.000000806440 -1196.76182673554 -0.000000018763 -1196.76182673559 -0.000000000059 -1196.76182673617 -0.000000000578 -1196.76182673630 -0.000000000131 -1196.76182673639 -0.000000000090 -1196.76182674 26 1.191269873984e+03 -6.970617592201e+03 2.493764229548e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264478 IEndB= 264478 NGot= 402653184 MDV= 402486287 LenX= 402486287 LenY= 402405190 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 9.02D+02 1.34D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 8.33D+02 8.84D+00. 126 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 1.54D+00 1.15D-01. 126 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 1.39D-03 3.13D-03. 96 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 2.27D-07 4.85D-05. 26 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 2.59D-11 7.73D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 6.50D-15 6.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 629 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.004 15.564 220.329 -34.545 -7.606 183.786 627.416 61.770 473.878 -147.624 -45.553 443.967 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6916.600S Fri Mar 2 23:48:32 2018 -18.81638 -18.81587 -18.80209 -18.80202 -18.76570 -14.22784 -14.21286 -14.06152 -10.03347 -10.00311 -9.99374 -9.98012 -9.96044 -9.95333 -9.94969 -9.94521 -9.94447 -9.94412 -9.94360 -9.93883 -9.93816 -9.93460 -9.91879 -9.91440 -9.91300 -1.12332 -1.11082 -0.97853 -0.96691 -0.95551 -0.89232 -0.83123 -0.82104 -0.78525 -0.75462 -0.73362 -0.71620 -0.71271 -0.68571 -0.65850 -0.64794 -0.64339 -0.61048 -0.58985 -0.57840 -0.55693 -0.55248 -0.53274 -0.50727 -0.50215 -0.48780 -0.48377 -0.47407 -0.47020 -0.46384 -0.45760 -0.45079 -0.43843 -0.43122 -0.42907 -0.42743 -0.42362 -0.41232 -0.40958 -0.39794 -0.39096 -0.38329 -0.37822 -0.37393 -0.36746 -0.36567 -0.35783 -0.35135 -0.34348 -0.34157 -0.33135 -0.32612 -0.31457 -0.29879 -0.28369 -0.27633 -0.27180 -0.27017 -0.26120 -0.25908 -0.25854 -0.25688 -0.24016 -0.22798 -0.22766 -0.15375 -0.14063 -0.08174 -0.07245 -0.06058 -0.05370 -0.03231 0.03474 0.04739 0.05878 0.06256 0.06595 0.06904 0.08178 0.08938 0.09250 0.10008 0.10245 0.10730 0.11014 0.11692 0.12609 0.12825 0.13445 0.13982 0.14063 0.14698 0.15094 0.15587 0.15774 0.16015 0.16323 0.16535 0.17140 0.17774 0.18503 0.18875 0.20088 0.20283 0.20639 0.20787 0.21838 0.22935 0.23505 0.24058 0.24652 0.24776 0.26041 0.26122 0.26474 0.27211 0.27666 0.28543 0.28837 0.30190 0.30449 0.31084 0.31523 0.31759 0.31869 0.32233 0.32662 0.33356 0.33756 0.33997 0.34680 0.35708 0.36273 0.36876 0.37173 0.37467 0.38243 0.38531 0.39310 0.39747 0.40655 0.41296 0.42134 0.42728 0.42940 0.44541 0.45098 0.45487 0.45904 0.47303 0.48121 0.48525 0.49092 0.49950 0.51678 0.52329 0.52552 0.53389 0.53957 0.55462 0.56050 0.56879 0.57812 0.58095 0.58957 0.59115 0.60168 0.61087 0.61629 0.62642 0.64607 0.65860 0.66974 0.67248 0.67857 0.68792 0.69439 0.70627 0.72454 0.73514 0.74451 0.75378 0.75887 0.79134 0.79990 0.81769 0.82362 0.85995 0.87052 0.87849 0.88901 0.89090 0.90307 0.90866 0.91819 0.92405 0.93957 0.95143 0.99089 0.99519 1.01814 1.03282 1.03754 1.03891 1.05320 1.05613 1.06402 1.07966 1.08715 1.10747 1.11019 1.12897 1.13612 1.13997 1.16864 1.19213 1.20037 1.21180 1.25873 1.29204 1.31506 1.34710 1.36019 1.37777 1.41416 1.43743 1.47185 1.47602 1.49136 1.54476 1.56874 1.66421 1.74223 1.74650 22.25200 22.34513 22.39206 22.53271 22.54487 22.55155 22.56972 22.58428 22.59715 22.60624 22.63567 22.65283 22.69393 22.70953 22.72397 22.75229 22.76353 31.33173 31.34166 31.48501 41.43867 41.44673 41.51717 41.54404 41.55331 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 37 38 39 40 41 42 O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.188718 -0.256547 -0.207058 -0.207382 -0.247119 -0.431724 0.025179 0.026495 0.005157 0.548706 0.473433 -0.747519 -0.741290 -0.550087 -0.440552 -0.356161 -0.394208 0.183868 -0.343757 0.322228 -0.384494 -0.385198 0.383577 0.217147 -0.785188 0.218198 0.236536 0.240639 0.244902 0.218245 0.232536 0.302597 0.257431 0.256418 0.259570 0.321691 0.286539 0.285735 0.361106 0.246489 0.265992 0.246589 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O N N N C C C C C C C C C C C C C C C C C -0.188718 -0.256547 -0.207058 -0.207382 -0.247119 -0.070618 0.025179 0.026495 0.005157 0.548706 0.473433 -0.052146 -0.045607 -0.247490 -0.183121 -0.099743 -0.134639 0.183868 -0.022065 0.322228 -0.097955 -0.099462 0.383577 0.217147 -0.026119 0.00000 1.48625743e+00 2.02631822e+00 3.21619224e-01 3.38003658e+02 1.55643046e+01 2.20329044e+02 -3.45445069e+01 -7.60589240e+00 1.83786043e+02 -41.5715 -0.0007 -0.0004 -0.0002 4.0476 5.4961 11.3294 15.8517 25.5589 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -41.5656 15.1070 25.5145 36.4817 51.9578 63.0393 74.1629 89.1357 101.9141 114.4528 143.2160 154.7658 161.7587 191.4620 218.1643 247.8292 260.2856 274.0537 286.4408 293.7795 313.5680 324.3343 351.9109 362.1882 373.2322 410.1241 412.1240 426.3334 438.4204 440.8091 492.2498 514.0549 516.4551 544.2887 576.6764 591.4783 607.0838 627.0366 649.4247 667.9545 674.1712 697.0061 700.8719 731.4993 749.3858 757.9856 796.5931 812.5580 851.8235 860.1881 866.3252 875.4494 884.0662 928.9218 934.6357 938.5402 946.5854 988.5265 990.1877 998.2017 1004.8874 1006.8196 1010.8701 1036.4055 1068.6608 1082.2873 1095.3222 1110.6991 1117.5716 1147.0435 1159.2133 1169.2396 1188.4255 1221.9349 1224.4340 1230.0646 1244.1001 1256.3861 1303.0309 1308.0649 1336.8440 1355.3066 1360.1631 1381.3778 1383.3897 1393.8858 1403.1175 1413.4587 1420.5121 1447.6579 1464.1373 1466.0719 1474.8648 1482.3764 1488.1580 1489.9980 1493.3489 1515.1168 1575.0219 1594.5699 1605.9215 1622.3291 1635.3797 2982.3141 2985.3046 2992.9531 3077.8916 3079.3149 3081.1875 3087.5754 3090.0875 3138.2509 3139.9346 3158.6231 3162.1603 3164.5409 3181.5057 3184.3191 3189.7191 3280.7669 1.0450 8.2028 7.9927 6.3968 11.8282 4.1559 5.3385 5.2575 7.0853 4.8775 5.5194 5.2374 5.5240 6.5706 4.1772 4.5786 2.3231 4.2220 6.1357 1.3188 2.9180 1.1973 6.0440 3.8446 4.3226 2.8863 4.7505 3.9300 5.0140 4.5718 4.6378 5.4298 5.4221 3.4126 3.6774 3.5891 3.9988 7.0696 5.0258 7.3313 4.3767 7.6218 7.1958 4.5163 4.6952 4.1080 7.8716 4.5101 1.2504 3.0467 1.9121 1.5554 1.1076 2.2737 2.5470 2.0639 1.5705 1.7169 1.3500 1.3814 2.5062 1.3312 1.4463 1.6791 3.2013 2.2508 2.7115 1.7451 1.8415 2.6173 3.0167 2.1890 1.4532 3.9270 2.5355 4.0241 2.0136 2.6989 1.2891 2.1712 5.0137 4.3153 6.7560 1.2388 1.2141 8.8776 1.2212 3.4876 5.0748 1.1423 1.0459 1.1002 1.2753 1.5512 1.9088 1.1242 1.2371 2.8104 3.6426 7.8199 6.2462 5.6944 4.7501 1.0351 1.0357 1.0383 1.0979 1.1000 1.1003 1.0996 1.0998 1.0901 1.0988 1.0895 1.0884 1.0911 1.0946 1.0961 1.0951 1.0797 0.0011 0.0011 0.0031 0.0050 0.0188 0.0097 0.0173 0.0246 0.0434 0.0376 0.0667 0.0739 0.0852 0.1419 0.1171 0.1657 0.0927 0.1868 0.2966 0.0671 0.1690 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