Gaussian 09 GINC-KIMIK2026 CBGUSER 000097704 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.07639999999998 0 1 AuxInfo=1/0/N:9,10,5,6,8,7,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:20O1O1NNCCC3C3CCHHHHHHHHHH/rB:;;;s3;s4;s1s3s6;s2s4s5;s5;s6;s5;s6;s3;s4;s9;s10;s9;s10;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32627.inp" -scrdir="/scratch/" chk=000097704.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000097704 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 7 8 5 7 13 6 8 14 8 9 11 7 10 12 15 17 19 16 18 20 1.2287 1.2286 1.4555 1.3865 1.0157 1.4555 1.3866 1.0157 1.5226 1.5202 1.0961 1.5227 1.5201 1.0962 1.096 1.0951 1.0952 1.096 1.0953 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 8 3 3 3 8 8 9 4 4 4 7 7 10 1 1 3 2 2 4 5 5 5 15 15 17 6 6 6 16 16 18 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 13 13 8 14 14 8 9 11 9 11 11 7 10 12 10 12 12 3 6 6 4 5 5 15 17 19 17 19 19 16 18 20 18 20 20 121.9194 118.8352 117.6585 121.9211 118.8381 117.6551 106.835 111.2699 108.0093 111.9518 108.4398 110.177 106.8285 111.2798 108.0048 111.9465 108.4411 110.1817 123.2074 123.4312 113.0752 123.2017 123.4427 113.0702 111.2537 111.0446 110.8641 107.7257 107.6889 108.1147 111.2521 110.8658 111.0414 107.6846 107.7337 108.1143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 13 13 13 5 5 13 13 8 8 8 14 14 14 6 6 14 14 3 3 9 9 11 11 3 3 3 8 8 8 11 11 11 4 4 10 10 12 12 4 4 4 7 7 7 12 12 12 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 9 11 8 9 11 1 6 1 6 7 10 12 7 10 12 2 5 2 5 2 4 2 4 2 4 15 17 19 15 17 19 15 17 19 1 3 1 3 1 3 16 18 20 16 18 20 16 18 20 -51.1111 -173.5843 65.3677 143.5923 21.1191 -99.9289 -163.7799 10.2602 1.6816 175.7217 -51.103 -173.5713 65.3717 143.5956 21.1272 -99.9297 -163.7906 10.2573 1.6766 175.7245 -146.9119 39.0568 -24.8667 161.1019 96.8956 -77.1357 61.1971 -178.8242 -58.6145 -58.2737 61.705 -178.0852 -179.0334 -59.0547 61.155 -146.9246 39.0506 -24.8748 161.1004 96.891 -77.1338 61.1956 -58.6106 -178.8187 -58.2699 -178.0761 61.7157 -179.0311 61.1627 -59.0454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3132 LenP2D= 11365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.66D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00203 0.00499 0.00997 0.01082 0.01276 0.01340 0.01894 0.03432 0.04115 0.04764 0.05318 0.05463 0.05639 0.05644 0.05807 0.05853 0.06880 0.07163 0.15544 0.15661 0.15842 0.15880 0.15982 0.16000 0.16000 0.16020 0.16266 0.16299 0.18787 0.20502 0.23096 0.24868 0.25028 0.28922 0.30032 0.30352 0.31188 0.34092 0.34121 0.34129 0.34185 0.34214 0.34234 0.34329 0.34719 0.34984 0.38715 0.44712 0.44962 0.45026 0.46827 0.81539 0.91646 RFO step: Lambda=-9.73740438D-08. 1 2 3 0.00107304 0.00000105 0.00000000 0.00000640 0.00000632 0.00000632 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.39278 2.39279 2.79828 2.60574 1.93561 2.79825 2.60574 1.93561 2.92342 2.90631 2.10491 2.92343 2.90631 2.10492 2.08564 2.08075 2.08858 2.08563 2.08858 2.08076 2.19420 2.05566 2.02812 2.19417 2.05567 2.02813 1.93742 1.92966 1.91300 1.93681 1.85227 1.89251 1.93729 1.92970 1.91294 1.93676 1.85247 1.89252 2.14670 2.13372 2.00256 2.14674 2.13371 2.00257 1.93095 1.90675 1.93512 1.88322 1.90493 1.90190 1.93094 1.93510 1.90678 1.90494 1.88321 1.90191 -0.61536 -2.77271 1.42516 2.64024 0.48289 -1.60243 -3.02830 0.09192 0.00088 3.12110 -0.61605 -2.77327 1.42460 2.63963 0.48241 -1.60291 -3.03002 0.09264 -0.00092 3.12175 -2.65979 0.50057 -0.50653 2.65383 1.54600 -1.57682 0.99041 3.06117 -1.12566 -1.16729 0.90347 2.99982 3.08804 -1.12439 0.97196 -2.66161 0.50118 -0.50844 2.65435 1.54421 -1.57619 0.99036 -1.12571 3.06111 -1.16717 2.99995 0.90359 3.08794 0.97188 -1.12449 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00003 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00009 0.00009 -0.00014 -0.00013 -0.00002 -0.00013 -0.00013 -0.00002 -0.00004 -0.00003 0.00005 -0.00005 -0.00003 0.00004 -0.00004 0.00000 -0.00004 -0.00004 -0.00004 0.00000 -0.00014 -0.00012 0.00016 -0.00011 -0.00012 0.00015 -0.00015 0.00013 0.00013 -0.00016 -0.00002 0.00007 -0.00006 0.00011 0.00017 -0.00013 -0.00015 0.00006 0.00016 -0.00021 0.00008 0.00013 -0.00021 0.00007 -0.00005 0.00001 -0.00010 0.00002 0.00014 -0.00002 -0.00004 -0.00009 -0.00001 0.00013 0.00002 -0.00002 -0.00058 -0.00036 -0.00061 -0.00007 0.00015 -0.00010 -0.00045 0.00071 -0.00097 0.00019 -0.00011 0.00001 -0.00024 0.00035 0.00048 0.00023 0.00072 0.00022 0.00025 -0.00025 -0.00037 0.00012 -0.00042 0.00007 -0.00043 0.00006 0.00023 0.00023 0.00015 0.00044 0.00044 0.00036 0.00051 0.00051 0.00043 0.00086 -0.00029 0.00087 -0.00028 0.00079 -0.00037 0.00023 0.00015 0.00023 0.00032 0.00024 0.00032 0.00054 0.00045 0.00053 -0.00001 -0.00002 0.00010 0.00000 0.00000 0.00012 0.00000 0.00000 0.00002 0.00006 -0.00008 0.00002 0.00006 -0.00009 0.00000 -0.00003 0.00006 0.00000 0.00006 -0.00003 0.00008 0.00008 -0.00009 0.00010 0.00008 -0.00010 0.00014 -0.00013 -0.00017 0.00008 0.00022 -0.00014 0.00022 -0.00015 -0.00014 0.00010 0.00011 -0.00014 -0.00010 0.00004 0.00007 -0.00013 0.00005 0.00006 0.00011 0.00007 -0.00003 -0.00002 -0.00010 -0.00003 0.00012 -0.00002 0.00005 -0.00011 -0.00001 -0.00003 0.00059 0.00048 0.00084 -0.00020 -0.00030 0.00006 -0.00055 -0.00020 0.00024 0.00059 0.00096 0.00079 0.00115 0.00014 -0.00004 0.00032 0.00040 -0.00059 0.00123 0.00024 -0.00117 -0.00019 -0.00118 -0.00020 -0.00118 -0.00020 0.00178 0.00187 0.00186 0.00164 0.00173 0.00172 0.00141 0.00150 0.00149 -0.00018 -0.00052 -0.00014 -0.00049 -0.00019 -0.00054 0.00181 0.00188 0.00190 0.00157 0.00164 0.00166 0.00146 0.00153 0.00155 0.00008 0.00007 -0.00004 -0.00013 -0.00002 -0.00001 -0.00013 -0.00001 -0.00001 0.00003 -0.00003 -0.00003 0.00003 -0.00005 -0.00004 -0.00003 0.00002 -0.00004 0.00002 -0.00003 -0.00003 -0.00002 0.00008 0.00001 -0.00003 0.00006 0.00000 0.00000 -0.00005 -0.00009 0.00021 -0.00007 0.00017 -0.00005 0.00003 -0.00003 -0.00004 -0.00008 0.00004 -0.00018 0.00016 -0.00001 -0.00017 0.00015 0.00006 0.00008 -0.00013 0.00000 0.00003 -0.00005 0.00008 -0.00011 0.00005 0.00003 0.00001 -0.00005 0.00000 0.00012 0.00023 -0.00027 -0.00015 -0.00004 -0.00100 0.00051 -0.00074 0.00076 0.00084 0.00080 0.00091 0.00048 0.00044 0.00055 0.00112 -0.00037 0.00147 -0.00002 -0.00154 -0.00007 -0.00161 -0.00013 -0.00161 -0.00014 0.00202 0.00210 0.00202 0.00208 0.00216 0.00208 0.00192 0.00200 0.00192 0.00069 -0.00081 0.00072 -0.00077 0.00059 -0.00091 0.00204 0.00203 0.00213 0.00188 0.00187 0.00197 0.00199 0.00198 0.00208 2.39286 2.39286 2.79824 2.60561 1.93560 2.79824 2.60561 1.93560 2.92340 2.90634 2.10487 2.92340 2.90634 2.10487 2.08559 2.08072 2.08860 2.08559 2.08860 2.08072 2.19417 2.05564 2.02819 2.19418 2.05564 2.02819 1.93742 1.92966 1.91295 1.93672 1.85248 1.89245 1.93745 1.92965 1.91297 1.93673 1.85243 1.89244 2.14674 2.13354 2.00273 2.14673 2.13354 2.00273 1.93102 1.90684 1.93499 1.88322 1.90496 1.90186 1.93102 1.93499 1.90683 1.90496 1.88322 1.90186 -0.61536 -2.77260 1.42539 2.63997 0.48274 -1.60247 -3.02930 0.09243 0.00014 3.12187 -0.61521 -2.77248 1.42551 2.64011 0.48284 -1.60236 -3.02891 0.09227 0.00055 3.12173 -2.66133 0.50050 -0.50814 2.65369 1.54439 -1.57696 0.99243 3.06327 -1.12365 -1.16521 0.90563 3.00190 3.08996 -1.12238 0.97388 -2.66092 0.50037 -0.50771 2.65358 1.54480 -1.57710 0.99240 -1.12368 3.06324 -1.16529 3.00182 0.90556 3.08994 0.97386 -1.12241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000013 0.004768 0.001073 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.774560e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 7 8 5 7 13 6 8 14 8 9 11 7 10 12 15 17 19 16 18 20 1.2662 1.2662 1.4808 1.3789 1.0243 1.4808 1.3789 1.0243 1.547 1.538 1.1139 1.547 1.538 1.1139 1.1037 1.1011 1.1052 1.1037 1.1052 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 6 6 8 3 3 3 8 8 9 4 4 4 7 7 10 1 1 3 2 2 4 5 5 5 15 15 17 6 6 6 16 16 18 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 13 13 8 14 14 8 9 11 9 11 11 7 10 12 10 12 12 3 6 6 4 5 5 15 17 19 17 19 19 16 18 20 18 20 20 125.7184 117.7809 116.2026 125.7164 117.7814 116.2036 111.006 110.5614 109.6068 110.9712 106.1271 108.433 110.9983 110.5636 109.6034 110.9684 106.1387 108.4336 122.9966 122.2531 114.7385 122.9992 122.2525 114.7391 110.6356 109.2489 110.8742 107.9008 109.1444 108.971 110.6348 110.8733 109.2504 109.1448 107.9002 108.9713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 13 13 13 5 5 13 13 8 8 8 14 14 14 6 6 14 14 3 3 9 9 11 11 3 3 3 8 8 8 11 11 11 4 4 10 10 12 12 4 4 4 7 7 7 12 12 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 8 9 11 8 9 11 1 6 1 6 7 10 12 7 10 12 2 5 2 5 2 4 2 4 2 4 15 17 19 15 17 19 15 17 19 1 3 1 3 1 3 16 18 20 16 18 20 16 18 -35.2574 -158.8646 81.6557 151.2747 27.6675 -91.8122 -173.5086 5.2668 0.0506 178.8261 -35.2971 -158.8968 81.6236 151.2396 27.6399 -91.8397 -173.6075 5.3081 -0.0527 178.8628 -152.3946 28.6808 -29.0223 152.0531 88.5795 -90.3451 56.7465 175.3922 -64.4958 -66.8808 51.7649 171.8769 176.9318 -64.4225 55.6895 -152.4988 28.7155 -29.1312 152.0832 88.4766 -90.309 56.7433 -64.4985 175.3888 -66.8737 171.8845 51.7717 176.9261 55.6843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.07639999999998 AuxInfo=1/0/N:9,10,5,6,8,7,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:20O1O1NNCCC3C3CCHHHHHHHHHH/rB:;;;s3;s4;s1s3s6;s2s4s5;s5;s6;s5;s6;s3;s4;s9;s10;s9;s10;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.294097 0.000000 2.301767 3.500832 0.000000 3.500917 2.301766 2.644919 0.000000 3.609058 2.426855 1.455492 2.428078 0.000000 2.426903 3.609128 2.428157 1.455529 2.767850 0.000000 1.228703 4.090663 1.386504 2.391749 2.484922 1.522698 0.000000 4.090751 1.228639 2.391711 1.386634 1.522563 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13245 0.85924 0.97128 0.84027 1.14297 1.22029 1.04118 0.29519 0.36109 0.36814 1.13245 0.85924 0.97128 0.84023 1.14303 1.22029 1.04117 0.29518 0.36105 0.36810 1.15914 0.83114 0.82398 0.70530 0.96912 1.00623 1.14998 0.08036 0.23833 0.40944 1.15914 0.83114 0.82397 0.70537 0.96907 1.00620 1.14999 0.08042 0.23834 0.40950 1.17427 0.81409 0.73650 0.56005 0.84267 0.86688 0.92587 0.01502 0.07747 0.14242 1.17427 0.81409 0.73650 0.56006 0.84268 0.86683 0.92582 0.01497 0.07749 0.14245 1.17450 0.81414 0.79392 0.18289 0.85325 0.90107 0.75408 0.03582 0.13114 0.16124 1.17450 0.81414 0.79392 0.18284 0.85323 0.90109 0.75409 0.03582 0.13112 0.16124 1.17418 0.81431 0.72481 0.70582 0.88308 0.91496 0.93983 0.15569 0.19692 0.22706 1.17418 0.81431 0.72481 0.70582 0.88309 0.91493 0.93983 0.15565 0.19693 0.22704 0.51916 0.22051 0.51913 0.22059 0.49269 0.17948 0.49269 0.17950 0.50986 0.25084 0.50987 0.25083 0.50823 0.23446 0.51382 0.27197 0.51388 0.27185 0.50823 0.23447 0.0009 0.0004 -1.8234 1.8234 -69.9340 -58.1053 -57.9902 16.6007 -0.0001 -0.0001 -7.9242 3.9046 4.0196 16.6007 -0.0001 -0.0001 0.0085 0.0001 1.4868 0.0044 0.0005 -8.0377 0.0018 0.0006 2.3155 4.9521 -1233.5249 -544.2290 -104.1621 40.4387 0.0078 4.6262 -0.0036 0.0045 -0.0021 -341.3543 -210.0968 -117.2874 -0.0015 0.0017 -12.5434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:9,10,5,6,8,7,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:20O1O1NNCCC3C3CCHHHHHHHHHH/rB:;;;s3;s4;s1s3s6;s2s4s5;s5;s6;s5;s6;s3;s4;s9;s10;s9;s10;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.446451 0.000000 2.325147 3.641861 0.000000 3.642104 2.325177 2.736794 0.000000 3.703034 2.467220 1.480785 2.465763 0.000000 2.467231 3.703094 2.465760 1.480771 2.900336 0.000000 1.266206 4.210357 1.378897 2.495532 2.545222 1.547012 0.000000 4.210656 1.266208 2.495653 1.378898 1.547005 2.545188 2.960755 0.000000 4.784202 2.865306 2.481475 3.736452 1.537956 4.348233 3.784188 2.541964 0.000000 2.865753 4.784146 3.736535 2.481494 4.348291 1.537954 2.541924 3.784279 5.703896 0.000000 4.126756 2.940489 2.130818 2.941290 1.113868 3.211351 3.014406 2.142710 2.165489 4.746271 0.000000 2.939970 4.127081 2.941161 2.130768 3.211201 1.113876 2.142878 3.014109 4.746115 2.165501 3.127957 0.000000 2.524778 4.433724 1.024281 3.741905 2.157721 3.397640 2.048846 3.393552 2.612477 4.543623 2.724049 3.835151 0.000000 4.433988 2.524841 3.741854 1.024280 3.397651 2.157712 3.393343 2.048857 4.543493 2.612405 3.835368 2.724170 4.733188 0.000000 4.817543 3.097562 2.721453 3.920199 2.186275 4.572868 3.926003 2.852214 1.103671 5.740684 3.091533 5.190975 2.742400 4.647512 0.000000 3.098559 4.817197 3.920388 2.721447 4.573009 2.186263 2.852093 3.926244 5.740749 1.103670 5.191187 3.091535 4.647842 2.742130 5.566179 0.000000 5.736277 2.555685 3.425995 4.062982 2.166623 4.930877 4.642133 2.708098 1.101088 6.298723 2.515051 5.248271 3.682620 4.717621 1.782565 6.357687 0.000000 3.919207 4.994418 4.606915 2.787009 4.973072 2.190458 3.504839 4.163019 6.367010 1.105227 5.254072 2.483785 5.490771 2.557818 6.468734 1.799917 6.820070 0.000000 4.994293 3.918927 2.786973 4.606876 2.190472 4.973062 4.163010 3.504866 1.105227 6.367040 2.483821 5.253985 2.557757 5.490699 1.799914 6.468820 1.795873 7.099232 0.000000 2.555919 5.736238 4.063036 3.426014 4.930921 2.166640 2.708118 4.642203 6.298715 1.101088 5.248429 2.515124 4.717685 3.682578 6.357618 1.782558 7.000030 1.795877 6.820093 0.000000 2.1099877 1.0981189 0.7544409 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= 118 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3130 LenP2D= 11315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.08D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -493.708823765919 -493.532439757554 0.176384008365 -493.899409465897 -0.366969708344 -493.959396815282 -0.059987349385 -493.990443474030 -0.031046658748 -493.994711032286 -0.004267558257 -493.994877573037 -0.000166540750 -493.994884356412 -0.000006783375 -493.994921995697 -0.000037639285 -493.994922004848 -0.000000009151 -493.994922082924 -0.000000078076 -493.994922141882 -0.000000058958 -493.994922146226 -0.000000004344 -493.994922146434 -0.000000000208 -493.994922146457 -0.000000000023 -493.994922146449 0.000000000008 -493.994922146 16 4.923132486544e+02 -2.267654317837e+03 7.247542856124e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27406889. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.40586790e-04 1.48033934e-04 -7.17394054e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.042292432 0.026378283 0.015395162 0.042370680 -0.026413758 0.015401791 -0.011717565 0.005798282 0.004017227 0.011759847 -0.005763858 0.004006643 0.001248085 0.003371316 0.009360696 -0.001141594 -0.003292411 0.009316487 0.031448254 -0.003089953 -0.018805823 -0.031614640 0.003051761 -0.018774299 0.004214579 0.001860200 0.000370849 -0.004244239 -0.001987493 0.000337940 0.003394370 -0.003024689 -0.012106564 -0.003408757 0.003030412 -0.012044006 -0.001053543 0.006065751 0.001965430 0.001050312 -0.006076316 0.001966168 0.000143700 -0.001913739 0.004955682 -0.000156469 0.001917260 0.004963058 0.002029571 -0.003218528 -0.001343701 0.000422489 -0.006338681 -0.003810925 -0.000424781 0.006435660 -0.003840834 -0.002027868 0.003210500 -0.001330982 0.042370680 0.012516465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -494.005630243008 -494.005647276223 -0.000017033214 -494.005645083706 0.000002192517 -494.005647492039 -0.000002408334 -494.005647556367 -0.000000064327 -494.005647558191 -0.000000001824 -494.005647558286 -0.000000000095 -494.005647558308 -0.000000000022 -494.005647558308 0.000000000000 -494.005647558 9 4.917079014923e+02 -2.249450660824e+03 7.160353607315e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27405527. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 -18.744138 -18.744135 -14.041826 -14.041816 -10.014055 -10.014048 -9.972092 -9.972076 -9.904979 -9.904963 -0.964341 -0.954214 -0.876707 -0.848940 -0.724615 -0.704241 -0.624956 -0.609687 -0.562829 -0.512453 -0.492039 -0.476877 -0.450740 -0.443493 -0.379351 -0.378142 -0.370221 -0.364703 -0.362581 -0.348002 -0.346219 -0.336948 -0.336190 -0.318030 -0.238188 -0.234352 -0.211973 -0.207919 -0.037656 -0.037621 0.047043 0.063805 0.078907 0.085262 0.091461 0.110729 0.118666 0.128570 0.143707 0.158568 0.163956 0.173186 0.174295 0.183858 0.189743 0.191675 0.206296 0.236758 0.245804 0.265198 0.269195 0.278243 0.287303 0.294734 0.314788 0.329057 0.366088 0.377119 0.384941 0.386791 0.394805 0.408812 0.422802 0.428198 0.447765 0.495766 0.503493 0.525069 0.563036 0.619754 0.619990 0.640064 0.708959 0.715056 0.728892 0.785122 0.795277 0.832556 0.834126 0.849569 0.854956 0.897504 0.899049 0.899996 0.925342 0.995807 1.023960 1.080178 1.080209 1.086900 1.103917 1.114387 1.117916 1.165115 1.247563 1.294351 1.381825 1.511964 1.674656 1.677731 22.366070 22.430498 22.532559 22.567223 22.610117 22.622025 31.438959 31.499793 41.548645 41.550679 29.117687 29.117693 22.044617 22.045922 15.957449 15.958126 15.958076 15.959551 15.956198 15.956391 2.331826 2.530939 2.147067 2.046337 1.743607 1.514775 1.392292 1.549938 1.719486 1.509937 1.442139 1.206969 1.504343 1.188080 1.350821 1.767207 1.606612 1.846199 1.380014 1.315938 1.344402 1.257130 1.744020 1.573984 2.013459 2.149608 2.277669 2.327442 2.166967 2.064015 1.339387 1.275188 1.606517 1.060665 1.441059 1.259690 1.999526 1.316338 1.684334 1.230280 1.205023 1.220443 1.046010 1.242853 1.420960 1.191928 1.913653 1.263954 1.748978 1.442056 1.591215 1.820773 1.776900 2.478726 1.696718 1.402893 1.259730 1.845190 1.722108 1.598078 2.078061 2.420717 2.760623 2.765619 1.989243 2.866202 3.364684 2.194417 2.695776 2.165321 2.166878 2.179280 2.469266 2.384334 2.572727 2.644104 2.714245 2.734844 2.764905 2.633387 2.745264 2.677299 3.100785 2.988689 3.130041 2.880321 2.697145 2.600350 2.734130 2.587019 2.610724 2.823041 2.848219 2.632411 2.921261 2.959821 3.309863 3.759750 5.162680 5.185044 57.414017 57.403846 57.400426 57.406170 57.378981 57.380077 80.075624 80.071370 105.844363 105.844430 4.917079014923D+02 PT764S 2017-06-21T21:48:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 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2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13253 0.85918 0.97353 0.85864 1.11965 1.21718 1.03841 0.30927 0.37621 0.38020 1.13253 0.85918 0.97353 0.85864 1.11965 1.21724 1.03835 0.30926 0.37626 0.38013 1.15917 0.83115 0.82462 0.71187 0.95905 0.99285 1.15953 0.06738 0.22451 0.43865 1.15917 0.83115 0.82462 0.71187 0.95899 0.99290 1.15953 0.06732 0.22455 0.43866 1.17435 0.81414 0.73521 0.57233 0.81119 0.85446 0.93451 0.01214 0.07881 0.14949 1.17435 0.81414 0.73521 0.57236 0.81119 0.85445 0.93451 0.01213 0.07877 0.14959 1.17455 0.81418 0.79245 0.22151 0.84440 0.89546 0.74132 0.03096 0.13186 0.16986 1.17455 0.81418 0.79245 0.22148 0.84441 0.89542 0.74137 0.03096 0.13192 0.16983 1.17422 0.81434 0.72479 0.70628 0.88604 0.91438 0.91882 0.16974 0.19846 0.20089 1.17422 0.81434 0.72479 0.70630 0.88605 0.91439 0.91882 0.16977 0.19847 0.20086 0.51096 0.23550 0.51096 0.23544 0.48867 0.17954 0.48868 0.17954 0.50725 0.26045 0.50725 0.26047 0.50422 0.22949 0.51012 0.27901 0.51012 0.27903 0.50421 0.22947 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C H H H H H H H H H H -0.264808 -0.264789 -0.368777 -0.368761 -0.136639 -0.136703 0.183434 0.183423 -0.707974 -0.708000 0.253531 0.253606 0.331783 0.331784 0.232298 0.232279 0.266290 0.210867 0.210842 0.266314 0.00000 -7.90759957e-05 -3.44409307e-04 -5.68792853e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 -0.0009 -1.4457 1.4457 -71.0005 -58.5299 -57.9303 17.3983 -0.0049 0.0028 -8.5136 3.9570 4.5566 17.3983 -0.0049 0.0028 0.0027 -0.0094 15.0825 0.0070 -0.0091 -0.2492 -0.0001 -0.0022 5.6377 1.7617 -1273.0843 -570.9153 -102.1499 54.9333 -0.0287 18.4711 0.0208 -0.0048 0.0153 -357.7099 -216.5751 -124.7272 0.0208 -0.0115 -9.9581 0 -494.0056476 4.276E-9 3.776E-5 -6.329674,2.9419693,3.3877047,12.9352436,-0.0036343,0.0020964 C01 [X(C6H10N2O2)] -0.0000791 -0.0003444 -0.5687929 @ 0.000002236 -0.000032922 0.000053069 -0.000008378 -0.000004512 -0.000067680 -0.000016539 -0.000001835 -0.000012936 0.000027569 -0.000048427 -0.000079103 0.000018608 -0.000049646 -0.000051122 -0.000002141 0.000043431 0.000009686 -0.000007036 0.000020243 -0.000122314 -0.000013125 0.000052008 0.000191160 -0.000002213 -0.000023044 0.000004799 0.000008459 0.000009280 0.000005375 -0.000002074 0.000027003 0.000013514 -0.000007846 0.000010411 0.000028075 -0.000006993 -0.000010242 0.000008291 0.000010393 0.000009792 0.000018870 0.000007464 0.000000579 -0.000004366 -0.000007640 -0.000005293 -0.000000758 0.000000200 0.000021303 0.000001512 0.000008080 -0.000012015 0.000005044 -0.000012381 0.000012069 0.000001970 0.000003359 -0.000018183 -0.000003087 132.07639999999998 AuxInfo=1/0/N:9,10,5,6,8,7,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:20O1O1NNCCC3C3CCHHHHHHHHHH/rB:;;;s3;s4;s1s3s6;s2s4s5;s5;s6;s5;s6;s3;s4;s9;s10;s9;s10;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000097704 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:9,10,5,6,8,7,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:20O1O1NNCCC3C3CCHHHHHHHHHH/rB:;;;s3;s4;s1s3s6;s2s4s5;s5;s6;s5;s6;s3;s4;s9;s10;s9;s10;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9574.inp" -scrdir="/scratch/" chk=000097704-Freq.chk nprocshared=8 mem=31GB #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 000097704 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000214 0.000063 0.046625 0.019457 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.102527e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 547.7017350671 120 280 120 38 38 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:9,10,5,6,8,7,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:20O1O1NNCCC3C3CCHHHHHHHHHH/rB:;;;s3;s4;s1s3s6;s2s4s5;s5;s6;s5;s6;s3;s4;s9;s10;s9;s10;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.446451 0.000000 2.325147 3.641862 0.000000 3.642104 2.325177 2.736793 0.000000 3.703035 2.467220 1.480786 2.465763 0.000000 2.467231 3.703094 2.465759 1.480770 2.900336 0.000000 1.266207 4.210358 1.378897 2.495532 2.545222 1.547012 0.000000 4.210657 1.266208 2.495654 1.378898 1.547006 2.545188 2.960756 0.000000 4.784202 2.865306 2.481475 3.736451 1.537954 4.348233 3.784188 2.541963 0.000000 2.865753 4.784147 3.736535 2.481494 4.348292 1.537954 2.541924 3.784280 5.703896 0.000000 4.126757 2.940489 2.130818 2.941289 1.113868 3.211351 3.014406 2.142711 2.165489 4.746271 0.000000 2.939970 4.127081 2.941161 2.130767 3.211202 1.113876 2.142879 3.014110 4.746114 2.165502 3.127957 0.000000 2.524778 4.433725 1.024281 3.741905 2.157721 3.397640 2.048846 3.393553 2.612477 4.543623 2.724049 3.835151 0.000000 4.433988 2.524841 3.741854 1.024281 3.397651 2.157712 3.393342 2.048857 4.543493 2.612406 3.835368 2.724170 4.733188 0.000000 4.817543 3.097562 2.721453 3.920198 2.186275 4.572868 3.926002 2.852214 1.103672 5.740684 3.091534 5.190974 2.742401 4.647512 0.000000 3.098559 4.817197 3.920388 2.721448 4.573009 2.186263 2.852093 3.926244 5.740749 1.103670 5.191188 3.091535 4.647842 2.742130 5.566179 0.000000 5.736277 2.555685 3.425996 4.062981 2.166622 4.930877 4.642133 2.708098 1.101088 6.298724 2.515050 5.248271 3.682620 4.717621 1.782566 6.357687 0.000000 3.919207 4.994418 4.606915 2.787009 4.973072 2.190458 3.504839 4.163019 6.367009 1.105228 5.254072 2.483785 5.490771 2.557817 6.468734 1.799918 6.820070 0.000000 4.994293 3.918928 2.786973 4.606876 2.190471 4.973061 4.163010 3.504866 1.105228 6.367040 2.483821 5.253985 2.557758 5.490699 1.799915 6.468820 1.795873 7.099232 0.000000 2.555919 5.736238 4.063036 3.426014 4.930921 2.166640 2.708118 4.642203 6.298714 1.101087 5.248429 2.515124 4.717685 3.682577 6.357617 1.782557 7.000030 1.795877 6.820093 0.000000 C6H10N2O2 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 0 132.07639999999998 AuxInfo=1/0/N:9,10,5,6,8,7,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:20O1O1NNCCC3C3CCHHHHHHHHHH/rB:;;;s3;s4;s1s3s6;s2s4s5;s5;s6;s5;s6;s3;s4;s9;s10;s9;s10;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 2.1099878 1.0981188 0.7544408 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= 3240 NPrTT= 16530 LenC2= 3130 LenP2D= 11315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.08D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -493.714712655121 -493.441071096321 0.273641558800 -493.907841556772 -0.466770460451 -493.984195001341 -0.076353444569 -494.000144555560 -0.015949554219 -494.005481197219 -0.005336641659 -494.005622477114 -0.000141279895 -494.005630164167 -0.000007687053 -494.005640381576 -0.000010217409 -494.005639965889 0.000000415688 -494.005640557521 -0.000000591632 -494.005640580873 -0.000000023352 -494.005640588450 -0.000000007577 -494.005640588762 -0.000000000312 -494.005640588918 -0.000000000156 -494.005640588922 -0.000000000004 -494.005640588928 -0.000000000006 -494.005640589 17 4.917079972673e+02 -2.249450616601e+03 7.160352436778e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27405967. IVT= 63670 IEndB= 63670 NGot= 4160749568 MDV= 4134328469 LenX= 4134328469 LenY= 4134313628 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 4160749244 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27402469. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.95D-15 1.59D-09 XBig12= 1.71D+02 6.66D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.95D-15 1.59D-09 XBig12= 9.89D+01 1.83D+00. 60 vectors produced by pass 2 Test12= 4.95D-15 1.59D-09 XBig12= 2.22D-01 5.95D-02. 60 vectors produced by pass 3 Test12= 4.95D-15 1.59D-09 XBig12= 6.11D-05 8.74D-04. 37 vectors produced by pass 4 Test12= 4.95D-15 1.59D-09 XBig12= 5.98D-09 7.19D-06. 4 vectors produced by pass 5 Test12= 4.95D-15 1.59D-09 XBig12= 2.69D-13 6.30D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 281 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.572 0.887 80.058 0.003 0.004 55.822 197.699 22.541 129.868 0.022 0.016 91.280 (Enter /mnt/data/applications/G09/g09/l716.exe) PT384S 2017-06-21T21:49:26.000+02:00 -18.74414 -18.74414 -14.04183 -14.04182 -10.01406 -10.01405 -9.97209 -9.97207 -9.90498 -9.90496 -0.96434 -0.95422 -0.87670 -0.84895 -0.72462 -0.70424 -0.62495 -0.60969 -0.56283 -0.51246 -0.49204 -0.47688 -0.45074 -0.44350 -0.37935 -0.37814 -0.37022 -0.36470 -0.36258 -0.34800 -0.34622 -0.33695 -0.33619 -0.31803 -0.23819 -0.23435 -0.21198 -0.20792 -0.03766 -0.03762 0.04707 0.06381 0.07890 0.08526 0.09148 0.11073 0.11866 0.12857 0.14371 0.15857 0.16396 0.17318 0.17430 0.18386 0.18975 0.19167 0.20630 0.23675 0.24579 0.26516 0.26920 0.27824 0.28727 0.29472 0.31480 0.32905 0.36609 0.37710 0.38494 0.38677 0.39480 0.40881 0.42280 0.42822 0.44777 0.49575 0.50349 0.52506 0.56304 0.61975 0.61999 0.64013 0.70897 0.71507 0.72890 0.78511 0.79530 0.83254 0.83411 0.84957 0.85495 0.89753 0.89905 0.89999 0.92534 0.99582 1.02396 1.08018 1.08020 1.08690 1.10392 1.11434 1.11792 1.16510 1.24756 1.29434 1.38183 1.51198 1.67464 1.67770 22.36607 22.43050 22.53256 22.56723 22.61012 22.62203 31.43896 31.49979 41.54864 41.55067 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 O O N N C C C C C C H H H H H H H H H H -0.264777 -0.264756 -0.368684 -0.368669 -0.136489 -0.136554 0.183193 0.183183 -0.707976 -0.708002 0.253490 0.253565 0.331794 0.331795 0.232301 0.232283 0.266297 0.210856 0.210831 0.266320 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.264777 -0.264756 -0.036890 -0.036874 0.117001 0.117011 0.183193 0.183183 0.001452 0.001457 0.00000 1.05480157e-04 -3.37900174e-04 5.68970533e-01 1.08571871e+02 8.86868338e-01 8.00581685e+01 3.28095401e-03 3.81696440e-03 5.58224087e+01 -12.5784 -8.8380 -0.0012 -0.0009 -0.0008 1.9408 34.7273 120.9888 123.2437 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.7080 120.9883 123.2399 200.3866 203.7655 265.8660 281.5178 338.6336 363.6736 389.6317 439.3115 472.6794 570.3788 597.5376 606.6131 662.7762 679.6345 742.0893 756.8376 806.8994 938.6049 974.8637 1031.0845 1048.5155 1094.5623 1116.9778 1152.4428 1179.9844 1261.1246 1281.2590 1294.6220 1298.4841 1342.9672 1357.9095 1391.3325 1392.0774 1413.0570 1424.0301 1466.4101 1467.3306 1478.1492 1479.0165 1635.9064 1636.4997 2923.4662 2924.8509 2997.6704 2997.7922 3093.6674 3093.7737 3121.8764 3121.8862 3519.2629 3521.2068 3.8309 5.9678 4.1392 1.0495 1.0777 2.6112 3.2342 5.7374 2.8397 4.3909 4.3118 8.1634 3.8924 2.2262 1.5442 2.4440 2.0107 4.1449 3.0629 2.8384 1.8832 1.6606 1.8465 1.5733 2.6984 2.8808 2.1369 2.1696 1.6327 1.4347 1.3988 1.2783 1.9104 5.4725 1.3291 1.2458 1.5018 2.1450 1.0482 1.0489 1.0627 1.0688 6.7395 6.4589 1.0818 1.0819 1.0369 1.0369 1.1007 1.1007 1.0988 1.0989 1.0764 1.0768 0.0027 0.0515 0.0370 0.0248 0.0264 0.1087 0.1510 0.3876 0.2213 0.3927 0.4903 1.0746 0.7461 0.4683 0.3348 0.6325 0.5472 1.3449 1.0337 1.0889 0.9775 0.9298 1.1566 1.0191 1.9047 2.1176 1.6721 1.7798 1.5299 1.3876 1.3813 1.2699 2.0301 5.9454 1.5159 1.4224 1.7668 2.5628 1.3281 1.3306 1.3680 1.3775 10.6266 10.1916 5.4475 5.4530 5.4897 5.4902 6.2067 6.2074 6.3096 6.3100 7.8543 7.8659 4.1303 2.8667 0.0470 0.1270 0.0400 3.3465 0.1276 21.4708 1.7715 0.1724 9.5326 0.4898 0.8821 76.5447 1.9435 29.6847 135.4491 8.4655 15.7968 5.5381 9.5424 1.2507 6.9077 0.3967 4.0364 14.2145 27.0887 6.6048 0.2822 24.5703 116.8327 0.0135 0.5006 189.8882 5.9249 58.0372 22.7597 1.4891 14.3946 13.5266 17.9388 4.3544 14.0322 619.6590 49.8826 12.5732 45.3415 1.7669 18.1596 29.8088 9.5539 8.8260 39.5096 2.2527 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.01 0.03 0.19 -0.01 -0.03 0.19 0.01 0.01 0.05 -0.01 -0.01 0.05 -0.03 0.02 -0.05 0.03 -0.02 -0.05 0.01 0.00 0.07 -0.01 0.00 0.07 0.04 -0.02 -0.25 -0.04 0.02 -0.25 -0.18 0.09 -0.07 0.18 -0.09 -0.07 0.04 0.03 0.13 -0.04 -0.03 0.13 0.19 -0.08 -0.24 -0.19 0.08 -0.24 0.01 0.00 -0.31 0.00 -0.01 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