Gaussian 09 GINC-KIMIK2075 CBGUSER 000264734 EM64L-G09RevD.01 6-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 226.16599999999988 0 1 AuxInfo=1/0/N:18,16,17,13,12,14,15,11,10,5,9,6,4,8,7,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:29O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s2s6s7;s5;s4;s6;s10;s11s12;s9;s9;s14;s15;s16s17;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22735.inp" -scrdir="/scratch/" chk=000264734.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 000264734 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 5 6 6 7 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 7 8 4 5 7 6 10 9 19 20 8 11 8 14 15 12 21 13 22 13 23 24 16 25 17 26 18 27 18 28 29 1.1986 1.1944 1.4204 1.4799 1.4345 1.4324 1.3933 1.5107 1.1133 1.1206 1.471 1.3889 1.5865 1.4009 1.4031 1.4027 1.0854 1.4025 1.0919 1.3993 1.0926 1.0884 1.3986 1.0877 1.3965 1.0929 1.398 1.0888 1.3994 1.0894 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 6 3 3 3 9 9 19 4 4 8 1 1 3 2 2 6 5 5 14 4 4 12 6 6 13 10 10 13 11 11 12 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 7 7 6 10 10 9 19 20 19 20 20 8 11 11 3 8 8 6 7 7 14 15 15 12 21 21 13 22 22 13 23 23 12 24 24 16 25 25 17 26 26 18 27 27 18 28 28 17 29 29 124.6414 110.9702 123.6239 109.5064 129.3458 121.1368 111.5555 109.1219 107.6949 111.8444 109.9284 106.4855 109.7534 120.2687 129.9771 124.0057 130.6053 105.3828 131.8151 123.9751 104.2096 120.491 119.5435 119.9643 117.4903 121.6212 120.8869 118.6779 120.2748 121.0473 121.817 118.8438 119.3391 120.6078 119.615 119.7771 119.8584 120.4687 119.6728 119.931 119.8398 120.2291 120.1855 119.838 119.9765 120.1275 119.8557 120.0168 119.9331 120.064 120.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 10 10 3 3 6 6 3 3 19 19 20 20 4 4 11 11 4 4 8 8 1 1 3 3 5 5 15 15 5 5 14 14 4 4 21 21 6 6 22 22 10 10 23 23 9 9 25 25 9 9 26 26 14 14 27 27 15 15 28 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 10 10 10 10 9 9 9 9 9 9 8 8 8 8 11 11 11 11 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 10 6 10 9 19 20 9 19 20 1 8 1 8 8 11 8 11 12 21 12 21 14 15 14 15 14 15 2 7 2 7 13 22 13 22 2 6 2 6 16 25 16 25 17 26 17 26 13 23 13 23 12 24 12 24 11 24 11 24 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 29 -174.252 6.9638 -3.9868 177.2291 81.5636 -42.5193 -157.7254 -87.5062 148.4109 33.2048 -176.485 4.3392 -6.1022 174.7221 1.7777 -178.5182 -179.3208 0.3833 178.2387 -2.2164 -0.4224 179.1226 -109.0964 71.301 13.4386 -166.164 131.5077 -48.0949 -178.9991 0.8457 1.3343 -178.8209 -0.0486 179.9929 179.5881 -0.3704 -2.3349 177.8045 176.765 -3.0955 -179.4501 0.4485 0.1508 -179.9507 179.5777 -0.5684 -0.027 179.827 0.1456 -179.9242 -179.4029 0.5272 -0.2262 179.9099 179.732 -0.132 0.1813 -179.955 -179.7485 0.1153 -0.163 179.9016 179.9377 0.0022 -0.0853 179.9388 -179.9386 0.0854 0.051 -179.9421 179.9864 -0.0067 0.0734 -179.9334 -179.9506 0.0425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7773 LenP2D= 26095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.17D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00534 0.00715 0.01023 0.01484 0.01539 0.01623 0.01819 0.02032 0.02068 0.02077 0.02082 0.02087 0.02096 0.02104 0.02108 0.02110 0.02112 0.02120 0.02125 0.02133 0.02155 0.02875 0.04416 0.04949 0.06368 0.10211 0.13398 0.15625 0.15947 0.15997 0.15999 0.16000 0.16000 0.16004 0.16005 0.16054 0.20443 0.21985 0.22005 0.22023 0.22282 0.22697 0.23517 0.24021 0.24611 0.24882 0.25049 0.25079 0.25194 0.26320 0.31602 0.31669 0.32271 0.34073 0.34477 0.34518 0.34606 0.34709 0.34896 0.34961 0.34991 0.35042 0.35148 0.35423 0.36536 0.38838 0.40625 0.41652 0.41778 0.42028 0.43786 0.45021 0.45348 0.45750 0.45848 0.46311 0.46568 0.50052 0.79431 1.04779 RFO step: Lambda=-2.32240681D-07. 1 2 3 0.00198478 0.00000225 0.00000000 0.00000125 0.00000028 0.00000028 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.36851 2.36829 2.69080 2.78095 2.66247 2.69784 2.65469 2.88594 2.09254 2.09231 2.78900 2.65963 2.97347 2.67536 2.67858 2.68312 2.06594 2.67408 2.06924 2.67974 2.07088 2.06802 2.67212 2.07453 2.66731 2.07214 2.67054 2.07063 2.67448 2.07046 2.07033 2.19815 1.93514 2.14917 1.92448 2.24534 2.11336 1.99150 1.90792 1.83366 1.92140 1.92578 1.87875 1.88640 2.11130 2.28549 2.20042 2.23723 1.84552 2.27364 2.17633 1.83321 2.09809 2.10536 2.07928 2.04977 2.12635 2.10688 2.06896 2.09256 2.12166 2.12860 2.07300 2.08157 2.09437 2.09860 2.09021 2.10444 2.08883 2.08989 2.10119 2.08877 2.09323 2.09464 2.09280 2.09575 2.09841 2.09109 2.09368 2.08841 2.09755 2.09723 3.09855 -0.03827 -0.00289 -3.13971 1.15240 -1.00741 -3.01930 -2.03400 2.08937 0.07748 3.13620 -0.00169 0.03342 -3.10446 0.00646 -3.13558 -3.13948 0.00167 3.13300 -0.02883 -0.00337 3.11798 -2.31439 0.86016 -0.16186 3.01269 1.90933 -1.19931 3.13620 -0.00712 -0.00488 3.13498 0.00141 3.14138 -3.14074 -0.00078 0.00761 -3.13238 -3.13780 0.00540 -3.10617 0.02812 0.00296 3.13725 3.11018 -0.02808 0.00119 -3.13707 0.00213 3.13902 -3.11947 0.01742 -0.00264 3.14141 3.14061 0.00148 0.00088 3.14002 -3.13598 0.00316 -0.00512 3.13881 -3.13941 0.00452 -0.00319 -3.14092 3.13506 -0.00267 0.00310 -3.13895 -3.14084 0.00030 0.00103 -3.14011 3.13876 -0.00238 0.00014 0.00025 -0.00006 -0.00002 -0.00003 0.00000 0.00000 0.00004 0.00001 -0.00004 -0.00005 0.00004 -0.00001 0.00004 -0.00004 -0.00003 -0.00002 -0.00006 0.00000 0.00002 0.00000 0.00000 -0.00005 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00004 -0.00001 -0.00001 -0.00007 0.00000 0.00007 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00011 -0.00010 -0.00004 -0.00007 -0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00009 0.00003 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00005 -0.00002 -0.00003 0.00001 0.00000 0.00010 -0.00009 -0.00002 0.00002 -0.00001 0.00004 -0.00003 0.00006 -0.00006 0.00000 0.00005 -0.00002 -0.00004 -0.00008 0.00010 -0.00002 0.00001 0.00007 -0.00007 -0.00001 -0.00003 0.00005 0.00002 -0.00004 0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00012 0.00005 0.00015 0.00021 0.00032 0.00025 0.00018 0.00029 0.00022 -0.00048 -0.00005 -0.00046 -0.00003 -0.00002 0.00015 -0.00012 0.00005 -0.00011 -0.00002 0.00000 0.00010 -0.00022 -0.00020 -0.00028 -0.00026 -0.00034 -0.00031 0.00022 -0.00001 0.00003 -0.00020 -0.00007 -0.00005 0.00014 0.00016 0.00026 0.00048 -0.00018 0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00005 -0.00001 -0.00003 -0.00003 -0.00002 -0.00012 -0.00011 0.00005 0.00010 0.00002 0.00007 0.00000 -0.00005 -0.00001 -0.00006 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00003 -0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00015 0.00028 -0.00012 -0.00009 -0.00008 0.00002 0.00003 0.00016 0.00004 -0.00014 -0.00013 0.00012 0.00000 0.00011 -0.00009 -0.00004 -0.00006 -0.00012 -0.00001 0.00006 0.00000 0.00000 -0.00009 0.00003 0.00008 0.00003 0.00009 -0.00001 -0.00009 -0.00001 -0.00001 -0.00025 0.00000 0.00027 0.00005 -0.00001 -0.00004 0.00002 0.00017 -0.00029 0.00008 -0.00007 0.00008 -0.00007 0.00000 0.00008 0.00009 -0.00006 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0.00003 -0.00014 -0.00016 0.00013 0.00009 0.00014 -0.00012 -0.00007 -0.00004 -0.00014 -0.00001 0.00009 0.00000 -0.00001 -0.00012 0.00003 0.00008 0.00003 0.00010 -0.00001 -0.00011 -0.00001 -0.00002 -0.00023 0.00000 0.00026 0.00010 -0.00003 -0.00007 0.00003 0.00018 -0.00020 -0.00001 -0.00009 0.00009 -0.00008 0.00004 0.00005 0.00015 -0.00012 -0.00004 0.00010 -0.00013 0.00002 -0.00028 0.00028 0.00000 0.00002 0.00008 -0.00010 0.00001 -0.00022 0.00021 0.00005 0.00001 -0.00005 -0.00004 0.00014 -0.00010 0.00000 -0.00001 0.00000 -0.00001 0.00005 -0.00005 -0.00001 0.00004 -0.00003 0.00001 -0.00011 0.00010 0.00000 -0.00003 0.00002 -0.00048 -0.00005 -0.00115 -0.00072 0.00072 0.00058 0.00049 0.00146 0.00132 0.00123 0.00118 0.00159 0.00055 0.00095 0.00013 0.00080 -0.00026 0.00041 -0.00062 -0.00068 -0.00015 -0.00022 -0.00334 -0.00326 -0.00310 -0.00302 -0.00305 -0.00296 0.00007 0.00080 -0.00069 0.00004 -0.00037 -0.00024 0.00047 0.00060 -0.00035 -0.00103 -0.00077 -0.00145 0.00017 -0.00028 0.00009 -0.00036 -0.00015 0.00006 -0.00006 0.00015 -0.00012 0.00000 -0.00006 0.00006 0.00010 0.00004 -0.00004 -0.00009 0.00015 0.00021 0.00002 0.00008 -0.00010 -0.00005 0.00035 0.00040 0.00003 0.00009 -0.00018 -0.00012 0.00007 0.00000 0.00002 -0.00005 -0.00004 0.00003 -0.00009 -0.00002 2.36870 2.36867 2.69058 2.78081 2.66232 2.69782 2.65475 2.88611 2.09257 2.09218 2.78884 2.65976 2.97356 2.67550 2.67846 2.68305 2.06590 2.67394 2.06922 2.67984 2.07087 2.06801 2.67200 2.07456 2.66740 2.07217 2.67065 2.07062 2.67437 2.07045 2.07031 2.19792 1.93514 2.14943 1.92458 2.24531 2.11329 1.99153 1.90809 1.83347 1.92139 1.92570 1.87884 1.88631 2.11134 2.28553 2.20057 2.23712 1.84549 2.27375 2.17620 1.83324 2.09781 2.10563 2.07928 2.04980 2.12643 2.10678 2.06897 2.09234 2.12187 2.12865 2.07301 2.08152 2.09433 2.09874 2.09011 2.10444 2.08882 2.08990 2.10118 2.08882 2.09318 2.09463 2.09284 2.09571 2.09842 2.09097 2.09378 2.08841 2.09752 2.09725 3.09807 -0.03833 -0.00403 -3.14043 1.15312 -1.00684 -3.01881 -2.03255 2.09068 0.07871 3.13737 -0.00010 0.03397 -3.10350 0.00659 -3.13478 -3.13974 0.00208 3.13238 -0.02951 -0.00353 3.11777 -2.31773 0.85690 -0.16496 3.00967 1.90628 -1.20228 3.13627 -0.00632 -0.00557 3.13502 0.00104 3.14114 -3.14027 -0.00017 0.00726 -3.13341 -3.13857 0.00395 -3.10600 0.02784 0.00305 3.13689 3.11003 -0.02802 0.00113 -3.13692 0.00201 3.13902 -3.11953 0.01749 -0.00254 3.14146 3.14057 0.00139 0.00103 3.14023 -3.13596 0.00324 -0.00522 3.13876 -3.13905 0.00492 -0.00316 -3.14084 3.13488 -0.00280 0.00316 -3.13895 -3.14082 0.00025 0.00100 -3.14008 3.13867 -0.00240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000254 0.000029 0.007971 0.001985 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.924460e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 4 4 5 5 5 6 6 7 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 7 8 4 5 7 6 10 9 19 20 8 11 8 14 15 12 21 13 22 13 23 24 16 25 17 26 18 27 18 28 29 1.2534 1.2532 1.4239 1.4716 1.4089 1.4276 1.4048 1.5272 1.1073 1.1072 1.4759 1.4074 1.5735 1.4157 1.4174 1.4198 1.0932 1.4151 1.095 1.4181 1.0959 1.0943 1.414 1.0978 1.4115 1.0965 1.4132 1.0957 1.4153 1.0956 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 4 4 5 3 3 6 3 3 3 9 9 19 4 4 8 1 1 3 2 2 6 5 5 14 4 4 12 6 6 13 10 10 13 11 11 12 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 7 7 6 10 10 9 19 20 19 20 20 8 11 11 3 8 8 6 7 7 14 15 15 12 21 21 13 22 22 13 23 23 12 24 24 16 25 25 17 26 26 18 27 27 18 28 28 17 29 29 125.9448 110.8751 123.1383 110.2644 128.6484 121.0866 114.1048 109.3156 105.061 110.0882 110.3393 107.6442 108.0826 120.9685 130.9489 126.0749 128.184 105.7408 130.2701 124.6944 105.0354 120.2116 120.628 119.1339 117.4433 121.8309 120.7155 118.5427 119.895 121.5622 121.9597 118.7743 119.2654 119.9987 120.2408 119.7604 120.5756 119.6809 119.7421 120.3892 119.6776 119.933 120.0138 119.9087 120.0774 120.23 119.8106 119.9591 119.6568 120.1807 120.1625 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 10 10 3 3 6 6 3 3 19 19 20 20 4 4 11 11 4 4 8 8 1 1 3 3 5 5 15 15 5 5 14 14 4 4 21 21 6 6 22 22 10 10 23 23 9 9 25 25 9 9 26 26 14 14 27 27 15 15 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 10 10 10 10 9 9 9 9 9 9 8 8 8 8 11 11 11 11 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 10 6 10 9 19 20 9 19 20 1 8 1 8 8 11 8 11 12 21 12 21 14 15 14 15 14 15 2 7 2 7 13 22 13 22 2 6 2 6 16 25 16 25 17 26 17 26 13 23 13 23 12 24 12 24 11 24 11 24 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 177.534 -2.193 -0.1654 -179.8923 66.0275 -57.7206 -172.9933 -116.5398 119.712 4.4393 179.6908 -0.0967 1.9151 -177.8723 0.3701 -179.6554 -179.8789 0.0956 179.5077 -1.6518 -0.1933 178.6473 -132.6046 49.2835 -9.2738 172.6143 109.3964 -68.7155 179.6913 -0.4078 -0.2798 179.6211 0.081 179.9876 -179.9511 -0.0445 0.4359 -179.4721 -179.7827 0.3093 -177.9703 1.6113 0.1697 179.7513 178.2002 -1.6088 0.0682 -179.7408 0.122 179.8525 -178.7322 0.9983 -0.1514 179.9898 179.9436 0.0848 0.0506 179.9101 -179.6786 0.1809 -0.2935 179.8404 -179.8749 0.2591 -0.1828 -179.9617 179.6257 -0.1531 0.1774 -179.8485 -179.9568 0.0173 0.0592 -179.9149 179.8377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:18,16,17,13,12,14,15,11,10,5,9,6,4,8,7,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:29O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s2s6s7;s5;s4;s6;s10;s11s12;s9;s9;s14;s15;s16s17;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.035465 0.000000 2.327622 3.545527 0.000000 3.493687 3.546923 1.420352 0.000000 2.936463 4.935332 1.479939 2.568535 0.000000 3.591066 2.435899 2.329787 1.432411 3.752872 0.000000 1.198627 2.462074 1.434513 2.352362 2.568893 2.413875 0.000000 2.535582 1.194446 2.404655 2.374874 3.842881 1.471029 1.586536 0.000000 3.597758 5.600862 2.472921 3.307111 1.510716 4.441746 3.355602 4.556370 0.000000 4.804535 4.823850 2.543220 1.393287 3.151142 2.461097 3.711381 3.696415 3.696319 0.000000 4.946324 3.164616 3.638341 2.446721 4.982474 1.388897 3.788048 2.591965 5.584048 2.852957 0.000000 5.869365 5.195944 3.760079 2.390208 4.540468 2.781524 4.699837 4.234789 5.009104 1.402704 2.433832 0.000000 5.935714 4.536251 4.187065 2.783962 5.291575 2.401174 4.738959 3.821138 5.811072 2.448515 1.402509 1.399298 0.000000 4.960144 6.668892 3.476433 3.886899 2.528310 5.140974 4.571400 5.569979 1.400870 3.772846 6.065093 4.962262 5.979706 0.000000 3.359677 5.551003 3.138364 4.110566 2.518175 4.936483 3.460956 4.702615 1.403072 4.764242 6.133153 5.990899 6.581095 2.427849 0.000000 5.878629 7.548892 4.664240 5.021295 3.811130 6.143689 5.586904 6.527550 2.422686 4.880947 6.986149 5.911626 6.875933 1.398605 2.797960 0.000000 4.610932 6.582188 4.416742 5.193680 3.803418 5.971448 4.721925 5.804439 2.423662 5.678295 7.042435 6.793772 7.401029 2.799548 1.396503 2.421844 0.000000 5.736904 7.512318 5.047699 5.581633 4.309638 6.509273 5.650913 6.630330 2.798983 5.729648 7.430957 6.760923 7.535781 2.424221 2.422890 1.398034 1.399414 0.000000 3.898260 5.633439 2.123438 2.773653 1.113264 4.117089 3.411431 4.491441 2.184764 2.914567 5.186234 4.292429 5.245693 2.654376 3.443073 4.045002 4.599023 4.839643 0.000000 2.624516 5.139637 2.110445 3.423434 1.120557 4.418462 2.696317 4.184097 2.166082 4.162477 5.732221 5.532508 6.190260 3.321218 2.749840 4.493464 4.089721 4.801583 1.789694 0.000000 5.190374 5.714672 2.868409 2.169103 2.933470 3.453951 4.232139 4.543176 3.362871 1.085370 3.938240 2.169954 3.431229 3.151578 4.619374 4.309068 5.470696 5.344566 2.415294 3.974137 0.000000 5.410916 3.038698 4.485830 3.440292 5.900624 2.156440 4.342638 2.890352 6.493791 3.944807 1.091854 3.427943 2.176864 7.049900 6.899099 7.914833 7.778295 8.249552 6.183742 6.564438 5.030081 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13244 0.85919 0.97657 0.83045 1.16733 1.16126 1.08158 0.32730 0.25351 0.35500 1.13247 0.85915 0.98194 0.82938 1.17834 1.20642 1.01303 0.32309 0.26969 0.30218 1.15921 0.83095 0.81956 0.74081 1.00413 0.96861 1.10362 0.19243 0.06485 0.34820 1.17438 0.81383 0.76878 0.32511 0.84157 0.92287 0.81434 0.00148 -0.11976 0.10879 1.17427 0.81418 0.72568 0.74493 0.79565 0.96822 0.88961 0.07272 0.29519 0.13937 1.17422 0.81389 0.74737 0.43537 0.89835 0.90508 0.85564 -0.02755 -0.10683 0.13316 1.17453 0.81388 0.79233 0.29264 0.87333 0.84010 0.78392 0.12598 0.10651 0.15102 1.17450 0.81368 0.78582 0.37761 0.84687 0.92002 0.75197 0.15511 0.07735 0.15877 1.17437 0.81398 0.75850 0.34359 0.84118 0.92327 0.83818 0.02225 -0.23958 0.00534 1.17428 0.81410 0.74939 0.49911 0.90668 0.90856 0.84156 0.13773 0.04966 0.23095 1.17438 0.81400 0.75747 0.54618 0.88956 0.93328 0.79435 0.15729 0.08000 0.19555 1.17442 0.81408 0.76033 0.53371 0.86903 0.94930 0.78574 0.02882 0.13494 0.15501 1.17435 0.81416 0.75179 0.52414 0.89310 0.91826 0.82165 0.14059 0.02519 0.19137 1.17436 0.81403 0.75364 0.53168 0.85780 0.92193 0.85028 0.16379 0.13768 0.21380 1.17436 0.81400 0.75326 0.55188 0.85004 0.94265 0.83806 0.12042 0.20437 0.12111 1.17439 0.81412 0.75648 0.50793 0.84793 0.93731 0.83639 0.11449 0.13314 0.10643 1.17439 0.81411 0.75625 0.51611 0.84942 0.92811 0.84327 0.12081 0.05662 0.17743 1.17439 0.81414 0.75630 0.52377 0.85937 0.91392 0.84642 0.19038 -0.01744 0.17799 0.51030 0.26238 0.50151 0.23895 0.51820 0.23612 0.51379 0.21671 0.51657 0.24903 0.51756 0.24189 0.52119 0.25536 0.51408 0.21071 0.51932 0.24975 0.51852 0.24635 0.51891 0.24568 -1.0336 -5.7704 -0.7573 5.9110 -97.3621 -108.9933 -100.6109 -8.1282 -2.3528 1.1003 4.9600 -6.6712 1.7112 -8.1282 -2.3528 1.1003 13.7994 -73.1431 3.7753 -17.0536 -30.6292 41.3717 -3.9238 5.1170 -0.7731 -14.3372 -3770.5382 -1679.4480 -505.3925 -103.7245 -87.0030 -131.5580 25.5739 -9.5983 15.0103 -883.3563 -702.9078 -360.1793 -48.8256 -29.5780 -18.3161 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 0 226.16599999999988 AuxInfo=1/0/N:18,16,17,13,12,14,15,11,10,5,9,6,4,8,7,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:29O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s2s6s7;s5;s4;s6;s10;s11s12;s9;s9;s14;s15;s16s17;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.061997 0.000000 2.373947 3.580397 0.000000 3.540806 3.577635 1.423908 0.000000 2.959794 4.957665 1.471614 2.579388 0.000000 3.642779 2.477902 2.339617 1.427636 3.760593 0.000000 1.253361 2.508265 1.408920 2.332874 2.533296 2.420530 0.000000 2.546591 1.253244 2.379869 2.350389 3.809597 1.475875 1.573493 0.000000 4.022367 5.901203 2.516671 3.249315 1.527176 4.510349 3.607771 4.747446 0.000000 4.860277 4.868927 2.549419 1.404804 3.166815 2.466309 3.699175 3.689057 3.439222 0.000000 5.013025 3.210140 3.668881 2.467138 5.013956 1.407414 3.813946 2.623301 5.618663 2.877195 0.000000 5.941605 5.252566 3.784214 2.414113 4.572918 2.796558 4.709212 4.250428 4.792616 1.419845 2.453538 0.000000 6.017092 4.594614 4.226791 2.818228 5.336835 2.426193 4.768168 3.855733 5.728410 2.481604 1.415060 1.418060 0.000000 5.345617 7.189658 3.687161 4.168973 2.551954 5.546489 4.911218 5.990189 1.415737 3.912285 6.503315 5.175645 6.339625 0.000000 4.115170 5.829721 3.046132 3.715911 2.558721 4.713024 3.792488 4.808340 1.417441 4.061669 5.784750 5.258760 6.011659 2.442828 0.000000 6.452511 8.222923 4.873320 5.235504 3.855565 6.556923 6.042641 7.051624 2.457722 4.840929 7.406532 5.939562 7.131780 1.414024 2.825180 0.000000 5.472877 7.059166 4.403246 4.876516 3.856560 5.862528 5.169738 6.074014 2.454710 4.956666 6.777821 6.006096 6.835477 2.820789 1.411481 2.445276 0.000000 6.508859 8.168465 5.165026 5.535040 4.367841 6.695038 6.152489 7.089780 2.841076 5.299632 7.530103 6.319573 7.358374 2.448610 2.450874 1.413190 1.415274 0.000000 3.714878 5.539041 2.114197 2.878028 1.107322 4.135945 3.241616 4.371952 2.172575 3.154154 5.267040 4.525235 5.418481 2.632636 3.464099 4.044004 4.625792 4.860495 0.000000 2.452248 5.035916 2.058720 3.413720 1.107204 4.370381 2.533433 4.045948 2.175685 4.207007 5.721265 5.587931 6.227337 3.210258 2.930001 4.434918 4.234043 4.849458 1.787539 0.000000 5.247701 5.764852 2.876675 2.188301 2.953541 3.466769 4.219663 4.537221 2.949482 1.093246 3.970210 2.190168 3.469658 3.067687 3.791685 3.974434 4.551561 4.633370 2.765771 4.057407 0.000000 5.463175 3.069089 4.510755 3.456579 5.925343 2.171643 4.367042 2.925119 6.581545 3.972028 1.094992 3.456197 2.196241 7.538267 6.643807 8.431463 7.635744 8.476621 6.225115 6.528808 5.065077 0.000000 6.946788 6.344273 4.701323 3.406596 5.283091 3.892375 5.733821 5.344508 5.324068 2.171363 3.441110 1.095860 2.175123 5.440089 5.841082 6.051636 6.408869 6.509441 5.114412 6.351025 2.505892 4.358507 0.000000 7.055765 5.366300 5.320529 3.912370 6.418618 3.423871 5.814805 4.784514 6.756621 3.464372 2.181702 2.179241 1.094350 7.291965 7.002420 8.003160 7.733852 8.208757 6.461786 7.319974 4.361689 2.539388 2.496992 0.000000 5.689391 7.534718 3.958626 4.385113 2.752421 5.806176 5.238422 6.311761 2.179136 4.004958 6.725805 5.246227 6.481479 1.097794 3.438559 2.178258 3.918575 3.441479 2.370115 3.413615 3.056169 7.785946 5.429179 7.413376 0.000000 3.413902 5.026989 2.826002 3.587270 2.762320 4.300591 3.180208 4.138868 2.179589 4.260601 5.433631 5.390751 5.899042 3.437079 1.096530 3.921697 2.176982 3.443463 3.824606 2.929912 4.262408 6.168524 6.125164 6.898622 4.345305 0.000000 7.448688 9.215861 5.799546 6.079680 4.729003 7.438362 7.026225 8.019803 3.447960 5.514013 8.211764 6.520512 7.800899 2.178346 3.920899 1.095728 3.439987 2.179407 4.723014 5.313704 4.541578 9.263948 6.471282 8.611541 2.504993 5.017416 0.000000 5.893961 7.304568 5.089810 5.526112 4.732086 6.327264 5.656487 6.445281 3.445212 5.696274 7.184839 6.630508 7.316960 3.916423 2.174929 3.438772 1.095639 2.179940 5.593847 5.015337 5.421713 7.946103 7.058569 8.165186 5.014210 2.503315 4.346672 0.000000 7.534558 9.128397 6.231594 6.533741 5.463368 7.653179 7.192925 8.078514 3.936645 6.218384 8.408410 7.126888 8.165836 3.442523 3.443536 2.180385 2.182066 1.095569 5.935476 5.922218 5.541389 9.336068 7.217772 8.948362 4.347236 4.347990 2.513110 2.512891 0.000000 0.6785720 0.3010344 0.2384534 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7736 LenP2D= 25965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.23D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -782.055107957516 -782.137645687752 -0.082537730236 -782.247917956919 -0.110272269167 -781.733615402923 0.514302553996 -782.335096073077 -0.601480670154 -782.373102031425 -0.038005958348 -782.374742121539 -0.001640090114 -782.374904770829 -0.000162649289 -782.374939502289 -0.000034731461 -782.374941942954 -0.000002440664 -782.374838656553 0.000103286400 -782.374838790105 -0.000000133551 -782.374838854677 -0.000000064572 -782.374839047188 -0.000000192511 -782.374839073530 -0.000000026342 -782.374839074187 -0.000000000657 -782.374839074272 -0.000000000085 -782.374839074284 -0.000000000013 -782.374839074267 0.000000000018 -782.374839074 19 7.793506980465e+02 -4.230759011715e+03 1.464892350156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.06665818e-01 -2.27025266e+00 -2.97953866e-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 8 8 7 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 -0.038840587 0.071676326 -0.010995325 0.048729665 0.066866833 0.038243940 0.003081936 0.001241887 0.002214245 0.001165753 0.019122268 0.001303485 0.004092198 0.007925843 -0.010889169 -0.006171937 -0.001599216 -0.003944658 0.031734924 -0.076669951 0.001502299 -0.051124951 -0.061207486 -0.038644259 0.005006703 -0.000925776 -0.009393021 -0.007599466 0.001240699 -0.004308518 0.009089031 0.002333974 0.006036759 0.000060468 -0.012125938 -0.001638616 0.010959960 -0.005038420 0.006096607 0.000426237 -0.003325743 -0.001408340 0.001903663 0.009668331 0.000830138 -0.003632715 -0.010573322 0.001117089 -0.003337630 0.007698293 0.006009162 -0.007802756 -0.002569964 0.006657282 0.000589529 0.003068519 0.004527821 0.005110132 -0.005273906 0.006305245 -0.003526160 -0.002952522 -0.002717405 0.001578346 0.001434393 0.001175053 0.000139694 -0.002241470 -0.000108387 0.002894765 -0.002852321 0.001504450 0.002459481 -0.003994299 -0.004387201 0.000328457 0.001677842 -0.000977376 -0.001842994 -0.004489551 0.000590553 -0.001811883 0.003062852 0.002295822 -0.003659864 -0.001178173 0.003002326 0.076669951 0.019134426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -782.389180451966 -782.389490222892 -0.000309770926 -782.389488813436 0.000001409455 -782.389491018907 -0.000002205471 -782.389434653202 0.000056365705 -782.389434443010 0.000000210192 -782.389434879659 -0.000000436649 -782.389434935144 -0.000000055485 -782.389434987502 -0.000000052358 -782.389434989509 -0.000000002007 -782.389434989574 -0.000000000064 -782.389434989593 -0.000000000019 -782.389434989608 -0.000000000015 -782.389434990 13 7.785473473970e+02 -4.201524009842e+03 1.450680563445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 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 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 -18.781702 -18.771641 -14.067170 -10.021089 -10.008277 -9.979025 -9.960318 -9.939458 -9.938116 -9.934211 -9.934092 -9.932260 -9.928125 -9.921087 -9.920404 -9.919111 -9.918748 -9.917601 -0.987561 -0.965638 -0.909504 -0.803576 -0.790203 -0.744135 -0.711845 -0.695566 -0.687742 -0.661197 -0.624791 -0.579753 -0.561312 -0.552604 -0.537377 -0.529308 -0.483585 -0.471613 -0.466601 -0.439770 -0.429799 -0.423970 -0.418480 -0.416396 -0.406625 -0.389912 -0.386539 -0.383555 -0.378654 -0.369885 -0.352198 -0.351145 -0.344301 -0.336945 -0.328262 -0.319137 -0.312889 -0.288651 -0.258700 -0.256181 -0.240071 -0.235891 -0.214875 -0.208959 -0.138451 -0.062984 -0.054097 -0.051831 -0.038611 0.020388 0.066733 0.078272 0.083221 0.083814 0.093360 0.101332 0.109874 0.117606 0.119098 0.122734 0.124860 0.133215 0.142521 0.152949 0.155625 0.160066 0.168398 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22.669246 22.679650 22.761388 22.764538 31.521339 41.521886 41.541163 29.116729 29.116903 22.044422 15.955484 15.954162 15.953764 15.957118 15.956274 15.954896 15.951236 15.954681 15.955481 15.955994 15.954902 15.955931 15.955755 15.956216 15.954704 2.441996 2.718389 2.059279 1.548543 1.519615 1.535058 1.655352 1.707778 1.613349 1.672290 1.724540 1.619797 1.452912 1.586591 1.562215 1.401021 1.232892 1.383093 1.321172 1.267197 1.541825 1.352602 1.380643 1.309168 1.395849 1.756090 1.287515 1.498802 2.131366 1.649604 1.296786 1.374828 1.659411 1.353352 1.232268 1.469336 1.370701 1.459551 2.385437 1.301372 1.137528 1.232940 1.689713 2.379256 1.971063 1.576354 1.417016 1.393511 1.664356 2.209543 1.686019 1.282654 1.411960 1.348492 1.820339 1.528930 1.257803 1.454823 1.187219 1.193105 1.423297 1.252475 1.260760 1.770904 1.271365 1.927619 1.346529 1.903755 1.229289 1.414227 1.395311 1.284899 1.542487 1.369806 1.466072 1.406377 1.317862 1.938629 1.321077 1.465869 1.518818 1.474505 1.549428 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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 O O N 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 -0.144620 -0.095672 -0.232372 0.348617 -0.619813 0.171307 0.045759 -0.061706 0.518911 -0.312022 -0.342071 -0.205380 -0.254584 -0.418986 -0.370143 -0.228600 -0.236511 -0.239244 0.227319 0.259533 0.245677 0.269504 0.234404 0.240554 0.223449 0.275209 0.230936 0.235133 0.235410 0.00000 -9.97903 -9.96032 -9.93946 -9.93812 -9.93421 -9.93409 -9.93226 -9.92812 -9.92109 -9.92040 -9.91911 -9.91875 -9.91760 -0.98756 -0.96564 -0.90950 -0.80358 -0.79020 -0.74413 -0.71184 -0.69557 -0.68774 -0.66120 -0.62479 -0.57975 -0.56131 -0.55260 -0.53738 -0.52931 -0.48358 -0.47161 -0.46660 -0.43977 -0.42980 -0.42397 -0.41848 -0.41640 -0.40662 -0.38991 -0.38654 -0.38355 -0.37865 -0.36989 -0.35220 -0.35114 -0.34430 -0.33695 -0.32826 -0.31914 -0.31289 -0.28865 -0.25870 -0.25618 -0.24007 -0.23589 -0.21487 -0.20896 -0.13845 -0.06298 -0.05410 -0.05183 -0.03861 0.02039 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13256 0.85910 0.98181 0.85207 1.21018 1.11871 1.03483 0.37598 0.26838 0.34328 1.13258 0.85907 0.98594 0.85603 1.14853 1.18416 1.01743 0.31529 0.29472 0.34316 1.15918 0.83098 0.81842 0.73277 1.00418 0.97468 1.10922 0.18385 0.07475 0.35663 1.17438 0.81384 0.76695 0.34027 0.86131 0.91648 0.79832 -0.04634 -0.11137 0.13795 1.17425 0.81417 0.72747 0.72160 0.78703 0.98171 0.89279 0.07227 0.25601 0.14780 1.17424 0.81390 0.74664 0.45201 0.89866 0.90005 0.84917 -0.07325 -0.10458 0.17016 1.17455 0.81396 0.78979 0.28953 0.87052 0.83569 0.77521 0.14787 0.09126 0.15109 1.17458 0.81372 0.78453 0.40482 0.84336 0.89969 0.73798 0.15647 0.07273 0.17150 1.17440 0.81402 0.75682 0.37886 0.84197 0.86665 0.87503 0.01141 -0.09964 -0.13566 1.17432 0.81410 0.74968 0.52588 0.91712 0.89965 0.81831 0.14903 0.05201 0.21584 1.17441 0.81402 0.75767 0.55760 0.90658 0.92291 0.77012 0.16597 0.08128 0.18423 1.17446 0.81411 0.76075 0.54402 0.87626 0.94167 0.76649 0.01136 0.13270 0.17694 1.17439 0.81418 0.75253 0.53577 0.89460 0.90995 0.80774 0.10767 0.02885 0.22412 1.17439 0.81406 0.75075 0.55832 0.85611 0.86441 0.89342 0.15681 0.16755 0.21555 1.17438 0.81404 0.75188 0.55784 0.85751 0.87766 0.87922 0.15836 0.21195 0.07786 1.17442 0.81415 0.75600 0.52317 0.85088 0.87567 0.87629 0.14153 0.17821 0.02773 1.17442 0.81413 0.75637 0.52799 0.84340 0.86303 0.89593 0.08695 0.09227 0.16945 1.17443 0.81417 0.75603 0.53582 0.85868 0.85848 0.88381 0.18067 0.07999 0.09793 0.51205 0.24911 0.50329 0.23010 0.51274 0.22296 0.51152 0.21707 0.51458 0.25212 0.51431 0.24637 0.51592 0.25031 0.51463 0.23830 0.51575 0.25449 0.51543 0.25328 0.51538 0.25190 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 O O N 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 -0.176897 -0.136909 -0.244675 0.348225 -0.575108 0.173012 0.060529 -0.059395 0.516130 -0.315931 -0.334799 -0.198748 -0.249793 -0.451356 -0.360710 -0.218058 -0.223942 -0.239989 0.238847 0.266616 0.264304 0.271408 0.233301 0.239319 0.233771 0.247071 0.229762 0.231295 0.232719 0.00000 -7.90107400e-01 -2.59836404e+00 2.88286916e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0083 -6.6044 0.7328 6.9417 -99.1182 -114.7129 -99.4429 -8.4609 1.4130 5.5837 5.3064 -10.2882 4.9818 -8.4609 1.4130 5.5837 -11.1012 -87.0287 27.0758 -33.6959 -57.2436 44.8910 -11.5265 -1.9633 29.6495 -12.8098 -3867.9474 -1751.6432 -606.4905 -259.6787 -38.5753 -369.7797 200.0062 -32.2067 168.1673 -952.6805 -708.5441 -387.0426 16.4319 28.5564 -82.5539 0 -782.389435 5.852E-9 6.294E-5 3.9452016,-7.6490287,3.7038271,-6.2905088,1.0505677,4.1513081 C01 [X(C15H11N1O2)] -0.7901074 -2.598364 0.2882869 @ -0.000043517 0.000121203 -0.000043697 0.000135219 0.000205663 0.000079902 0.000050006 0.000064799 -0.000036901 -0.000062972 0.000040667 -0.000027514 0.000032955 -0.000035600 -0.000064173 -0.000036424 0.000093116 0.000057700 0.000006216 -0.000132005 0.000147641 -0.000103892 -0.000276721 -0.000165757 -0.000022615 0.000071917 0.000095949 0.000007834 -0.000022538 -0.000007601 0.000032144 -0.000123623 0.000020511 -0.000045517 0.000003692 -0.000023010 0.000033323 0.000074603 0.000006293 -0.000035445 -0.000050912 0.000019260 0.000041306 -0.000035159 -0.000042890 0.000030906 -0.000000110 -0.000069886 -0.000056043 -0.000050683 0.000012553 0.000017736 0.000048931 0.000032084 0.000008246 -0.000017142 0.000006187 0.000022590 -0.000023734 0.000022155 0.000010289 0.000008660 0.000019701 -0.000016086 0.000021234 -0.000001458 0.000006731 0.000000844 0.000002804 -0.000010053 -0.000013824 -0.000009295 -0.000009126 0.000008813 -0.000018639 -0.000007794 0.000014085 0.000004809 0.000002012 0.000003014 0.000004489 0.000007665 0.000002755 -0.000010543 0.000004304 -0.000001946 -0.000010675 226.16599999999988 AuxInfo=1/0/N:18,16,17,13,12,14,15,11,10,5,9,6,4,8,7,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:29O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s2s6s7;s5;s4;s6;s10;s11s12;s9;s9;s14;s15;s16s17;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000264734 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:18,16,17,13,12,14,15,11,10,5,9,6,4,8,7,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:29O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s2s6s7;s5;s4;s6;s10;s11s12;s9;s9;s14;s15;s16s17;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28929.inp" -scrdir="/scratch/" chk=000264734-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264734 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000277 0.000074 0.082478 0.032044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.673413e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1189.9066743863 202 476 202 62 62 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 29 29 29 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 0 226.16599999999988 AuxInfo=1/0/N:18,16,17,13,12,14,15,11,10,5,9,6,4,8,7,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:29O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s2s6s7;s5;s4;s6;s10;s11s12;s9;s9;s14;s15;s16s17;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.061997 0.000000 2.373947 3.580397 0.000000 3.540806 3.577635 1.423909 0.000000 2.959794 4.957664 1.471614 2.579387 0.000000 3.642779 2.477902 2.339618 1.427636 3.760593 0.000000 1.253361 2.508265 1.408921 2.332874 2.533296 2.420530 0.000000 2.546591 1.253244 2.379870 2.350389 3.809597 1.475875 1.573493 0.000000 4.022367 5.901203 2.516670 3.249315 1.527176 4.510349 3.607772 4.747446 0.000000 4.860277 4.868927 2.549420 1.404804 3.166816 2.466309 3.699176 3.689058 3.439221 0.000000 5.013025 3.210140 3.668881 2.467137 5.013955 1.407413 3.813945 2.623301 5.618662 2.877194 0.000000 5.941606 5.252567 3.784215 2.414113 4.572919 2.796559 4.709212 4.250429 4.792616 1.419845 2.453538 0.000000 6.017092 4.594615 4.226792 2.818228 5.336835 2.426193 4.768169 3.855733 5.728410 2.481604 1.415060 1.418059 0.000000 5.345616 7.189658 3.687161 4.168973 2.551954 5.546489 4.911218 5.990189 1.415737 3.912285 6.503314 5.175645 6.339625 0.000000 4.115170 5.829721 3.046132 3.715910 2.558721 4.713023 3.792488 4.808340 1.417441 4.061668 5.784749 5.258760 6.011659 2.442828 0.000000 6.452511 8.222923 4.873320 5.235504 3.855565 6.556923 6.042641 7.051624 2.457722 4.840929 7.406532 5.939563 7.131780 1.414025 2.825179 0.000000 5.472876 7.059166 4.403246 4.876515 3.856560 5.862527 5.169738 6.074014 2.454710 4.956666 6.777820 6.006096 6.835477 2.820788 1.411481 2.445275 0.000000 6.508858 8.168465 5.165026 5.535040 4.367841 6.695038 6.152490 7.089781 2.841076 5.299632 7.530103 6.319574 7.358374 2.448610 2.450873 1.413190 1.415274 0.000000 3.714878 5.539040 2.114197 2.878027 1.107322 4.135945 3.241616 4.371952 2.172575 3.154154 5.267039 4.525235 5.418481 2.632636 3.464099 4.044004 4.625792 4.860495 0.000000 2.452248 5.035916 2.058721 3.413720 1.107205 4.370382 2.533434 4.045949 2.175686 4.207008 5.721265 5.587933 6.227338 3.210258 2.930002 4.434919 4.234043 4.849458 1.787539 0.000000 5.247700 5.764852 2.876675 2.188301 2.953541 3.466769 4.219663 4.537221 2.949481 1.093246 3.970209 2.190169 3.469658 3.067687 3.791684 3.974434 4.551560 4.633370 2.765771 4.057407 0.000000 5.463175 3.069089 4.510755 3.456579 5.925342 2.171642 4.367042 2.925119 6.581545 3.972028 1.094993 3.456197 2.196241 7.538266 6.643806 8.431463 7.635743 8.476620 6.225115 6.528809 5.065076 0.000000 6.946788 6.344273 4.701323 3.406596 5.283091 3.892374 5.733821 5.344508 5.324068 2.171362 3.441110 1.095859 2.175123 5.440089 5.841082 6.051636 6.408869 6.509441 5.114412 6.351026 2.505892 4.358506 0.000000 7.055766 5.366300 5.320530 3.912371 6.418618 3.423871 5.814805 4.784515 6.756621 3.464372 2.181702 2.179241 1.094350 7.291965 7.002420 8.003160 7.733852 8.208757 6.461786 7.319975 4.361690 2.539389 2.496992 0.000000 5.689392 7.534719 3.958627 4.385113 2.752422 5.806177 5.238423 6.311762 2.179137 4.004959 6.725806 5.246228 6.481480 1.097794 3.438559 2.178258 3.918575 3.441479 2.370116 3.413615 3.056170 7.785946 5.429179 7.413377 0.000000 3.413902 5.026989 2.826001 3.587269 2.762319 4.300591 3.180208 4.138868 2.179589 4.260601 5.433630 5.390751 5.899042 3.437079 1.096530 3.921696 2.176982 3.443463 3.824606 2.929913 4.262407 6.168523 6.125163 6.898622 4.345306 0.000000 7.448687 9.215861 5.799546 6.079680 4.729002 7.438361 7.026225 8.019803 3.447960 5.514013 8.211763 6.520512 7.800899 2.178345 3.920899 1.095727 3.439986 2.179407 4.723014 5.313703 4.541577 9.263947 6.471282 8.611541 2.504993 5.017415 0.000000 5.893960 7.304568 5.089809 5.526111 4.732086 6.327263 5.656488 6.445281 3.445212 5.696273 7.184838 6.630508 7.316960 3.916423 2.174929 3.438771 1.095640 2.179940 5.593847 5.015337 5.421713 7.946102 7.058569 8.165186 5.014210 2.503315 4.346672 0.000000 7.534558 9.128398 6.231593 6.533741 5.463369 7.653179 7.192926 8.078515 3.936645 6.218384 8.408410 7.126889 8.165836 3.442524 3.443536 2.180385 2.182066 1.095570 5.935476 5.922219 5.541389 9.336068 7.217772 8.948362 4.347237 4.347990 2.513110 2.512890 0.000000 C15H11NO2 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 0 226.16599999999988 AuxInfo=1/0/N:18,16,17,13,12,14,15,11,10,5,9,6,4,8,7,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:29O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s2s6s7;s5;s4;s6;s10;s11s12;s9;s9;s14;s15;s16s17;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6785720 0.3010344 0.2384534 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= 8515 NPrTT= 44367 LenC2= 7736 LenP2D= 25965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.23D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -782.071828181631 -782.137593038945 -0.065764857313 -782.260775807021 -0.123182768077 -781.634761544569 0.626014262452 -782.342549411303 -0.707787866733 -782.386471016600 -0.043921605297 -782.388762552426 -0.002291535827 -782.389309271220 -0.000546718794 -782.389369409120 -0.000060137900 -782.389374018495 -0.000004609375 -782.389383903923 -0.000009885428 -782.389383843574 0.000000060349 -782.389384119925 -0.000000276351 -782.389384264714 -0.000000144789 -782.389384315272 -0.000000050558 -782.389384316440 -0.000000001168 -782.389384316491 -0.000000000051 -782.389384316558 -0.000000000067 -782.389384316545 0.000000000013 -782.389384317 19 7.785476781372e+02 -4.201524554260e+03 1.450680817420e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388066. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.64D-15 1.11D-09 XBig12= 5.51D+02 1.42D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.64D-15 1.11D-09 XBig12= 1.28D+02 1.98D+00. 87 vectors produced by pass 2 Test12= 9.64D-15 1.11D-09 XBig12= 4.96D-01 5.24D-02. 87 vectors produced by pass 3 Test12= 9.64D-15 1.11D-09 XBig12= 6.08D-04 2.69D-03. 71 vectors produced by pass 4 Test12= 9.64D-15 1.11D-09 XBig12= 1.91D-07 4.34D-05. 12 vectors produced by pass 5 Test12= 9.64D-15 1.11D-09 XBig12= 1.92D-11 3.71D-07. 3 vectors produced by pass 6 Test12= 9.64D-15 1.11D-09 XBig12= 2.74D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 434 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.404 16.382 186.844 -13.655 -7.339 119.685 356.150 69.132 431.661 -50.959 -31.899 240.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1979.200S Tue Mar 6 00:53:30 2018 -18.78170 -18.77164 -14.06716 -10.02109 -10.00828 -9.97903 -9.96031 -9.93945 -9.93811 -9.93422 -9.93409 -9.93225 -9.92812 -9.92108 -9.92040 -9.91910 -9.91874 -9.91759 -0.98756 -0.96564 -0.90950 -0.80357 -0.79019 -0.74413 -0.71185 -0.69557 -0.68774 -0.66120 -0.62479 -0.57975 -0.56131 -0.55260 -0.53737 -0.52931 -0.48356 -0.47161 -0.46659 -0.43977 -0.42980 -0.42397 -0.41848 -0.41640 -0.40662 -0.38991 -0.38654 -0.38356 -0.37865 -0.36988 -0.35219 -0.35114 -0.34430 -0.33694 -0.32826 -0.31913 -0.31289 -0.28865 -0.25870 -0.25619 -0.24007 -0.23589 -0.21487 -0.20896 -0.13845 -0.06298 -0.05410 -0.05183 -0.03861 0.02039 0.06675 0.07828 0.08323 0.08384 0.09336 0.10135 0.10988 0.11761 0.11910 0.12274 0.12486 0.13322 0.14255 0.15295 0.15562 0.16007 0.16843 0.17983 0.19576 0.20202 0.21411 0.21819 0.22942 0.23908 0.24159 0.24794 0.26184 0.26493 0.26895 0.27653 0.28719 0.29185 0.29460 0.30624 0.31515 0.31788 0.32531 0.33136 0.33795 0.34591 0.34905 0.35441 0.35619 0.36258 0.36483 0.37528 0.38059 0.39124 0.39606 0.40223 0.40481 0.41151 0.41404 0.41871 0.42937 0.44037 0.44584 0.45352 0.47111 0.47617 0.48573 0.49077 0.51071 0.52014 0.52815 0.53990 0.57723 0.59161 0.59519 0.60125 0.61320 0.62062 0.62512 0.64448 0.65180 0.66273 0.68171 0.69125 0.70362 0.73495 0.76174 0.78161 0.79901 0.81560 0.83216 0.84084 0.85949 0.89731 0.89869 0.91041 0.91819 0.93926 0.94139 0.98056 0.99184 0.99557 1.01411 1.03570 1.06340 1.07512 1.08767 1.11061 1.12568 1.13488 1.17100 1.17984 1.19970 1.26713 1.29173 1.31076 1.35620 1.44434 1.48263 1.53403 1.66819 1.70676 22.24533 22.30453 22.46773 22.49753 22.51597 22.54337 22.56308 22.57648 22.59920 22.63951 22.65886 22.66926 22.67965 22.76139 22.76454 31.52135 41.52189 41.54116 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 O O N 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 -0.176907 -0.136917 -0.244751 0.348256 -0.574984 0.173058 0.060574 -0.059328 0.516210 -0.315984 -0.334839 -0.198795 -0.249781 -0.451548 -0.360613 -0.218058 -0.223978 -0.239957 0.238802 0.266595 0.264266 0.271413 0.233319 0.239315 0.233806 0.247074 0.229756 0.231298 0.232697 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 O O N C C C C C C C C C C C C C C C -0.176907 -0.136917 -0.244751 0.348256 -0.069588 0.173058 0.060574 -0.059328 0.516210 -0.051718 -0.063425 0.034524 -0.010466 -0.217742 -0.113539 0.011698 0.007321 -0.007260 0.00000 1.34274745e+00 2.34170566e+00 -4.14632604e-01 1.95403740e+02 1.63819926e+01 1.86843549e+02 -1.36552050e+01 -7.33921328e+00 1.19684593e+02 -7.9289 -1.4594 -0.0007 0.0004 0.0005 3.2301 16.3078 37.6967 43.4713 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0591 37.6850 43.4553 100.4084 128.2919 161.7286 172.4498 235.9002 258.9215 301.2847 312.0045 344.3230 398.7277 403.1223 454.7466 468.5173 473.8357 536.7272 544.3425 555.0253 615.1085 623.4106 683.9353 694.4912 705.7083 719.9173 750.8476 761.9266 802.8495 811.6947 846.6924 855.8842 877.2441 908.1370 926.7743 960.7954 979.6499 990.2618 991.5414 996.0724 1000.8977 1015.5825 1026.9790 1040.4495 1086.5314 1092.2550 1155.6568 1174.1378 1177.7207 1188.4914 1194.9358 1211.3859 1273.1051 1302.6009 1323.0062 1335.2820 1364.9149 1388.3447 1402.0907 1443.5004 1456.8231 1463.7829 1466.6510 1485.5462 1596.1965 1598.6997 1615.0925 1619.5056 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