Gaussian 09 GINC-KIMIK2023 CBGUSER 000240641 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:15,12,10,5,6,13,9,16,7,8,11,14,4,3,2,1/CRV:7.3,8.2,9.3,10.3,11.3,12.3,13.1,15.1/rA:32OO1NN1CCC3C3C3CC3CCC3CC2HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s7s8;;s7;s10;s1s10;s1s2s11;s12;s4s11;s5;s5;s6;s6;s9;s10;s10;s12;s12;s13;s13;s3;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29684.inp" -scrdir="/scratch/" chk=000240641.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240641 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 5 5 5 5 6 6 6 7 7 8 9 10 10 10 10 11 11 12 12 12 13 13 15 15 15 13 14 14 8 28 29 16 6 7 17 18 8 19 20 9 11 9 21 12 13 22 23 14 16 15 24 25 26 27 30 31 32 1.4624 1.373 1.2183 1.3682 1.007 1.0032 1.1581 1.5439 1.5153 1.1103 1.1104 1.5183 1.1054 1.1053 1.4375 1.3707 1.3767 1.0768 1.533 1.5252 1.1097 1.1086 1.4672 1.4204 1.5267 1.1081 1.1083 1.1052 1.1035 1.0963 1.0963 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 13 8 8 28 6 6 6 7 7 17 5 5 5 8 8 19 5 5 9 3 3 6 7 7 8 12 12 12 13 13 22 7 7 14 10 10 10 15 15 24 1 1 1 10 10 26 1 1 2 12 12 12 30 30 31 1 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 28 29 29 7 17 18 17 18 18 8 19 20 19 20 20 9 11 11 6 9 9 8 21 21 13 22 23 22 23 23 14 16 16 15 24 25 24 25 25 10 26 27 26 27 27 2 11 11 30 31 32 31 32 32 117.7537 120.9495 122.0253 117.0214 105.6572 112.7273 112.7401 111.0501 111.0253 103.7887 103.4024 111.4789 111.4779 111.9375 111.9488 106.705 108.9427 123.8936 127.1637 121.1908 126.7691 112.0401 109.9575 123.0302 127.0123 111.1502 110.3688 110.4967 109.5217 109.6128 105.5363 120.7255 120.6794 118.5951 111.4844 109.9774 109.8781 109.6372 109.6467 106.0715 109.0016 100.7339 109.1215 113.3924 112.8616 110.9694 121.4885 111.2762 127.2329 111.6146 111.5948 111.1918 107.3243 107.4405 107.4464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A56 A57 4 4 16 16 11 11 21 21 -1 -2 178.8166 estimate D2E/DX2|estimate D2E/DX2 180.0323 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 14 14 14 13 13 28 28 29 29 7 7 7 17 17 17 18 18 18 6 6 17 17 18 18 5 5 19 19 20 20 5 5 11 11 5 5 9 9 3 3 6 6 13 13 13 22 22 22 23 23 23 12 12 12 22 22 22 23 23 23 7 7 16 16 10 10 10 24 24 24 25 25 25 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 14 14 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 10 26 27 2 11 6 9 6 9 8 19 20 8 19 20 8 19 20 9 11 9 11 9 11 3 9 3 9 3 9 8 21 8 21 14 16 14 16 7 21 7 21 15 24 25 15 24 25 15 24 25 1 26 27 1 26 27 1 26 27 1 2 1 2 30 31 32 30 31 32 30 31 32 -81.7274 158.7568 41.9339 -1.547 178.9769 -179.7418 0.3659 -0.4763 179.6314 -0.0078 -120.4372 120.4344 -121.4629 118.1078 -1.0206 121.4241 0.9948 -118.1336 0.0093 -179.9834 122.543 -57.4497 -122.5256 57.4816 -179.9029 0.004 -59.7864 120.1205 59.976 -120.1171 -0.0071 179.9931 179.9853 -0.0144 -0.0337 -179.9982 179.9749 0.0105 179.9024 -0.0979 0.0018 -179.9985 -179.7285 58.4441 -57.9574 -58.004 -179.8314 63.767 58.3435 -63.4838 -179.8854 -169.5251 -58.2046 69.0636 68.2579 179.5784 -53.1534 -47.0845 64.2361 -168.4958 178.6147 -0.8241 -1.4202 179.141 -60.0249 60.0622 -179.9844 61.9991 -177.9137 -57.9603 178.0702 -61.8427 58.1107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7164 LenP2D= 23238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.34D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00350 0.00413 0.00425 0.00773 0.01153 0.01172 0.01441 0.01536 0.01584 0.01836 0.01992 0.02025 0.02111 0.02113 0.02473 0.03556 0.03642 0.03882 0.04138 0.04808 0.04848 0.04976 0.05452 0.05505 0.05566 0.05689 0.05790 0.07301 0.08140 0.08227 0.08283 0.08295 0.08495 0.09850 0.10867 0.11669 0.12011 0.12169 0.13721 0.15791 0.15967 0.16000 0.16000 0.16000 0.16042 0.21745 0.21957 0.22140 0.22625 0.23619 0.24126 0.24851 0.24988 0.25004 0.25139 0.27058 0.27783 0.29325 0.29389 0.29882 0.30353 0.30602 0.32462 0.32561 0.32631 0.32748 0.32782 0.32812 0.33094 0.33098 0.33112 0.33351 0.34047 0.34092 0.34134 0.34165 0.36382 0.37952 0.39086 0.40347 0.43236 0.46479 0.47121 0.47547 0.51027 0.51774 0.54689 0.86955 1.21375 RFO step: Lambda=-1.20932277D-07. 1 2 3 0.00144387 0.00000132 0.00000000 0.00000050 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.81488 2.64781 2.38983 2.59223 1.92406 1.92182 2.26474 2.94196 2.88617 2.08479 2.08494 2.87193 2.09191 2.09189 2.71394 2.65141 2.63139 2.06458 2.92362 2.90119 2.09089 2.09227 2.78436 2.70968 2.91803 2.09614 2.09568 2.08442 2.08902 2.09029 2.09012 2.08891 2.03291 2.11215 2.11318 2.05786 1.83495 1.96775 1.96771 1.93238 1.93162 1.83180 1.81504 1.95440 1.95416 1.93709 1.93687 1.86780 1.90329 2.19228 2.18761 2.11661 2.22220 1.94438 1.92713 2.16130 2.19475 1.94838 1.91437 1.91551 1.90512 1.90375 1.87521 2.12313 2.07753 2.08253 1.96115 1.91050 1.91022 1.91038 1.91015 1.85862 1.94032 1.80997 1.90101 1.94668 1.93684 1.92487 2.14351 1.93791 2.20172 1.93661 1.93599 1.94435 1.87914 1.88261 1.88258 3.08764 3.14239 -1.52312 2.66609 0.61635 -0.02244 3.12814 -3.14147 0.00029 -0.00063 3.14112 -0.00069 -2.09350 2.09174 -2.10753 2.08284 -0.01511 2.10521 0.01240 -2.08555 0.00097 -3.13961 2.13094 -1.00964 -2.12853 1.01408 -3.14127 0.00019 -1.03677 2.10469 1.03783 -2.10390 -0.00090 -3.14159 3.13969 -0.00101 0.00084 -3.14154 -3.13958 0.00122 -3.14130 -0.00063 0.00044 3.14111 3.13870 1.01233 -1.01860 -1.03059 3.12623 1.09530 1.02575 -1.10062 -3.13155 -3.06015 -1.04933 1.10439 1.10376 3.11459 -1.01488 -0.94038 1.07044 -3.05902 3.12835 -0.00389 -0.01245 3.13849 -1.03737 1.05055 -3.13524 1.08906 -3.10620 -1.00880 3.11989 -1.07538 1.02202 -0.00001 0.00000 -0.00007 0.00001 0.00002 0.00002 0.00019 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00007 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00010 0.00004 -0.00003 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00005 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00009 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00004 -0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00002 0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00007 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00006 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00001 -0.00001 0.00005 -0.00010 0.00004 -0.00012 0.00010 0.00002 -0.00001 0.00000 0.00004 -0.00001 -0.00002 -0.00002 0.00009 0.00003 -0.00002 -0.00007 0.00004 -0.00006 0.00007 0.00002 -0.00009 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00011 0.00070 0.00072 0.00079 -0.00026 -0.00032 0.00002 0.00003 -0.00008 -0.00007 -0.00003 -0.00002 -0.00004 0.00001 0.00002 0.00000 -0.00007 -0.00006 -0.00008 0.00004 0.00005 0.00001 0.00002 0.00006 0.00008 0.00003 0.00002 0.00003 0.00002 0.00003 0.00002 -0.00003 -0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00026 0.00027 0.00027 0.00034 0.00035 0.00034 0.00039 0.00040 0.00039 0.00085 0.00090 0.00079 0.00079 0.00084 0.00074 0.00078 0.00083 0.00072 -0.00020 -0.00027 -0.00022 -0.00029 -0.00013 -0.00013 -0.00013 -0.00014 -0.00014 -0.00014 -0.00017 -0.00017 -0.00017 -0.00005 -0.00004 -0.00010 0.00002 0.00004 0.00004 0.00006 -0.00003 0.00001 0.00003 0.00003 -0.00004 0.00002 0.00001 0.00005 -0.00009 -0.00004 0.00006 -0.00006 -0.00002 0.00006 0.00004 0.00029 0.00011 -0.00011 0.00002 0.00001 -0.00004 0.00005 0.00005 0.00005 0.00004 0.00008 -0.00001 0.00005 -0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00010 -0.00012 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00003 -0.00006 0.00004 -0.00001 -0.00004 0.00005 0.00004 0.00001 0.00002 -0.00007 0.00012 -0.00013 0.00009 -0.00004 -0.00005 -0.00004 0.00001 -0.00007 0.00003 0.00006 0.00001 -0.00007 0.00008 0.00007 0.00004 -0.00011 0.00000 0.00011 -0.00015 0.00006 0.00003 0.00006 -0.00004 0.00000 -0.00003 -0.00002 0.00005 -0.00013 -0.00064 -0.00070 -0.00078 0.00205 -0.00076 0.00001 0.00003 0.00014 0.00016 0.00027 0.00028 0.00030 0.00027 0.00029 0.00031 0.00042 0.00043 0.00045 -0.00026 -0.00021 -0.00027 -0.00022 -0.00036 -0.00031 -0.00018 -0.00020 -0.00020 -0.00022 -0.00021 -0.00022 0.00014 0.00012 0.00010 0.00008 0.00002 0.00001 0.00007 0.00006 0.00002 0.00004 0.00004 0.00006 -0.00090 -0.00093 -0.00091 -0.00095 -0.00098 -0.00096 -0.00110 -0.00112 -0.00110 -0.00059 -0.00051 -0.00056 -0.00058 -0.00050 -0.00055 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0.00031 0.00035 0.00037 0.00038 -0.00022 -0.00016 -0.00026 -0.00020 -0.00030 -0.00023 -0.00015 -0.00018 -0.00017 -0.00019 -0.00018 -0.00021 0.00012 0.00011 0.00006 0.00005 0.00000 0.00001 0.00007 0.00008 0.00002 0.00002 0.00004 0.00005 -0.00064 -0.00066 -0.00064 -0.00062 -0.00063 -0.00062 -0.00071 -0.00073 -0.00071 0.00026 0.00039 0.00024 0.00021 0.00035 0.00019 0.00032 0.00045 0.00030 0.00193 -0.00106 0.00192 -0.00107 -0.00019 -0.00013 -0.00014 -0.00018 -0.00012 -0.00013 -0.00014 -0.00009 -0.00010 2.81482 2.64779 2.38975 2.59226 1.92411 1.92187 2.26489 2.94192 2.88618 2.08482 2.08497 2.87190 2.09193 2.09191 2.71400 2.65128 2.63134 2.06466 2.92353 2.90119 2.09094 2.09234 2.78471 2.70980 2.91793 2.09616 2.09570 2.08438 2.08908 2.09035 2.09018 2.08897 2.03292 2.11214 2.11320 2.05785 1.83495 1.96773 1.96774 1.93235 1.93170 1.83175 1.81504 1.95440 1.95418 1.93707 1.93689 1.86780 1.90329 2.19226 2.18764 2.11662 2.22214 1.94442 1.92709 2.16125 2.19485 1.94844 1.91439 1.91551 1.90509 1.90377 1.87512 2.12310 2.07758 2.08250 1.96110 1.91051 1.91019 1.91041 1.91019 1.85862 1.94034 1.81008 1.90106 1.94665 1.93676 1.92481 2.14369 1.93779 2.20169 1.93663 1.93604 1.94430 1.87914 1.88260 1.88256 3.08764 3.14215 -1.52306 2.66611 0.61636 -0.02065 3.12706 -3.14144 0.00034 -0.00057 3.14121 -0.00045 -2.09324 2.09200 -2.10725 2.08315 -0.01480 2.10556 0.01278 -2.08517 0.00075 -3.13977 2.13068 -1.00984 -2.12883 1.01384 -3.14142 0.00001 -1.03694 2.10449 1.03764 -2.10411 -0.00078 -3.14148 3.13974 -0.00096 0.00084 -3.14153 -3.13951 0.00131 -3.14129 -0.00061 0.00048 3.14116 3.13806 1.01168 -1.01924 -1.03120 3.12560 1.09468 1.02504 -1.10134 -3.13226 -3.05989 -1.04894 1.10463 1.10397 3.11493 -1.01469 -0.94006 1.07090 -3.05872 3.13028 -0.00495 -0.01053 3.13743 -1.03756 1.05042 -3.13538 1.08889 -3.10632 -1.00894 3.11974 -1.07546 1.02192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000021 0.004211 0.001444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.979050e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 5 5 5 5 6 6 6 7 7 8 9 10 10 10 10 11 11 12 12 12 13 13 15 15 15 13 14 14 8 28 29 16 6 7 17 18 8 19 20 9 11 9 21 12 13 22 23 14 16 15 24 25 26 27 30 31 32 1.4896 1.4012 1.2646 1.3717 1.0182 1.017 1.1985 1.5568 1.5273 1.1032 1.1033 1.5198 1.107 1.107 1.4362 1.4031 1.3925 1.0925 1.5471 1.5352 1.1065 1.1072 1.4734 1.4339 1.5442 1.1092 1.109 1.103 1.1055 1.1061 1.106 1.1054 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 13 8 8 28 6 6 6 7 7 17 5 5 5 8 8 19 5 5 9 3 3 6 7 7 8 12 12 12 13 13 22 7 7 14 10 10 10 15 15 24 1 1 1 10 10 26 1 1 2 12 12 12 30 30 31 1 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 28 29 29 7 17 18 17 18 18 8 19 20 19 20 20 9 11 11 6 9 9 8 21 21 13 22 23 22 23 23 14 16 16 15 24 25 24 25 25 10 26 27 26 27 27 2 11 11 30 31 32 31 32 32 116.4774 121.0172 121.076 117.9068 105.1347 112.7437 112.7416 110.7171 110.6736 104.9545 103.9939 111.9791 111.9649 110.9872 110.9747 107.0173 109.0506 125.6083 125.341 121.2731 127.3224 111.4045 110.4162 123.8336 125.7502 111.634 109.6851 109.7504 109.155 109.0768 107.4416 121.6462 119.0335 119.3202 112.3658 109.4633 109.4475 109.4565 109.4434 106.4911 111.1722 103.7034 108.9197 111.5363 110.9727 110.2871 122.8141 111.0343 126.1494 110.9597 110.924 111.4029 107.6666 107.8659 107.8637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 4 16 11 21 -1 176.9089 -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 14 14 14 13 13 28 28 29 29 7 7 7 17 17 17 18 18 18 6 6 17 17 18 18 5 5 19 19 20 20 5 5 11 11 5 5 9 9 3 3 6 6 13 13 13 22 22 22 23 23 23 12 12 12 22 22 22 23 23 23 7 7 16 16 10 10 10 24 24 24 25 25 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 14 14 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 10 26 27 2 11 6 9 6 9 8 19 20 8 19 20 8 19 20 9 11 9 11 9 11 3 9 3 9 3 9 8 21 8 21 14 16 14 16 7 21 7 21 15 24 25 15 24 25 15 24 25 1 26 27 1 26 27 1 26 27 1 2 1 2 30 31 32 30 31 32 30 31 -87.2682 152.7556 35.3141 -1.2855 179.229 -179.9927 0.0164 -0.0363 179.9728 -0.0393 -119.9485 119.8477 -120.7528 119.338 -0.8658 120.6198 0.7106 -119.4932 0.0557 -179.8863 122.0938 -57.8482 -121.9557 58.1023 -179.9814 0.0108 -59.4026 120.5896 59.463 -120.5448 -0.0513 -180.0 179.8908 -0.0578 0.0481 -179.9972 -179.8847 0.0701 -179.9834 -0.036 0.025 179.9724 179.8343 58.0023 -58.3614 -59.0482 179.1198 62.756 58.7712 -63.0608 -179.4245 -175.3339 -60.1222 63.2768 63.241 178.4526 -58.1483 -53.8797 61.332 -175.269 179.2414 -0.2231 -0.7133 179.8223 -59.4371 60.1921 -179.6359 62.3988 -177.972 -57.8001 178.7563 -61.6145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:15,12,10,5,6,13,9,16,7,8,11,14,4,3,2,1/CRV:7.3,8.2,9.3,10.3,11.3,12.3,13.1,15.1/rA:32OO1NN1CCC3C3C3CC3CCC3CC2HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s7s8;;s7;s10;s1s10;s1s2s11;s12;s4s11;s5;s5;s6;s6;s9;s10;s10;s12;s12;s13;s13;s3;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262030 0.000000 7.239334 6.325017 0.000000 3.364383 4.727556 5.995064 0.000000 4.325143 2.752148 3.717790 4.948372 0.000000 5.791716 4.290526 2.515711 5.813454 1.543935 0.000000 3.625665 2.912184 3.633794 3.475175 1.515256 2.437723 0.000000 5.929563 4.958439 1.368156 5.073233 2.403283 1.518328 2.304876 0.000000 4.859981 4.348843 2.453969 3.696566 2.403429 2.401934 1.437471 1.376671 0.000000 2.432495 3.200056 8.991163 5.436620 5.730394 7.233780 5.444138 7.657850 6.759381 0.000000 2.345095 2.408327 4.909451 2.578346 2.547833 3.762716 1.370743 3.630044 2.515129 4.373442 0.000000 3.790653 4.457508 10.475795 6.830150 7.101072 8.613410 6.927146 9.132088 8.268651 1.533016 5.867252 0.000000 1.462376 2.702573 8.515770 4.742515 5.288645 6.821023 4.882852 7.172081 6.206454 1.525157 3.710943 2.522593 0.000000 1.372954 1.218341 6.093831 3.533131 2.965347 4.458367 2.467101 4.745595 3.837311 3.130933 1.467171 4.559287 2.427648 0.000000 4.955066 5.402773 11.160480 7.758603 7.855740 9.296711 7.760476 9.852306 9.056029 2.528920 6.798356 1.526727 3.881449 5.576990 0.000000 2.645556 3.637812 5.394981 1.158124 3.846208 4.837862 2.425521 4.306088 2.964800 4.808488 1.420359 6.274524 4.102796 2.482900 7.219320 0.000000 4.253787 2.484713 4.452875 5.339461 1.110297 2.222850 2.176541 3.195930 3.178950 5.671397 2.876414 6.933308 5.046985 2.932105 7.820766 4.218481 0.000000 4.266281 2.474232 4.452084 5.338949 1.110427 2.223109 2.176327 3.195874 3.178699 5.212717 2.876276 6.533027 5.050804 2.931762 7.123969 4.218229 1.747430 0.000000 6.400315 4.771435 2.860441 6.532966 2.203494 1.105377 3.204019 2.186597 3.159907 7.556172 4.470209 8.899579 7.350042 5.058957 9.418616 5.560825 2.958465 2.377987 0.000000 6.391586 4.776820 2.861799 6.533026 2.203459 1.105346 3.203967 2.186713 3.159975 7.884134 4.470028 9.201629 7.347127 5.058927 9.963765 5.560684 2.377683 2.958810 1.773713 0.000000 5.101974 5.038755 2.853631 3.169982 3.433420 3.445617 2.216567 2.199865 1.076779 7.117782 2.858755 8.640473 6.530264 4.310451 9.442906 2.762740 4.152470 4.152124 4.151311 4.151413 0.000000 2.749799 2.689940 8.461038 5.687157 5.095009 6.559660 5.043367 7.131033 6.385081 1.109734 4.190816 2.183099 2.165357 2.937703 2.770731 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5.498808 2.931839 6.747304 5.208343 3.044919 7.443484 4.271351 1.750023 0.000000 6.532746 4.901063 2.849105 6.540686 2.222414 1.106991 3.217897 2.177201 3.160776 7.847074 4.528543 9.133293 7.510725 5.174164 9.769969 5.582270 2.976767 2.397690 0.000000 6.525281 4.899584 2.849292 6.539338 2.222228 1.106981 3.217040 2.177036 3.160357 8.163059 4.526805 9.411961 7.507256 5.171560 10.282841 5.580588 2.397456 2.977474 1.779916 0.000000 5.112179 5.089832 2.869746 3.068708 3.463333 3.461468 2.236826 2.215908 1.092529 7.232966 2.865865 8.753870 6.565781 4.328739 9.628614 2.709198 4.169952 4.168666 4.159787 4.159184 0.000000 2.765863 2.890087 8.650376 5.749696 5.348232 6.825748 5.183585 7.323569 6.495518 1.106453 4.263207 2.184271 2.167016 3.035192 2.807362 4.931805 5.377037 4.717587 7.063465 7.527274 6.944915 0.000000 2.690805 4.032690 9.291494 5.221425 6.373295 7.823690 5.794757 8.014283 6.953373 1.107182 4.598085 2.185654 2.166546 3.616884 2.806476 4.740447 6.482767 5.917187 8.163172 8.588325 7.137285 1.784507 0.000000 4.133738 5.209570 11.253533 7.167493 7.978225 9.522365 7.617657 9.913579 8.909937 2.183475 6.416875 1.109230 2.777148 5.140327 2.180793 6.676181 7.770992 7.552223 9.930223 10.100081 9.177234 3.098289 2.537752 0.000000 4.183563 4.389333 10.731531 7.559129 7.188850 8.723757 7.165178 9.365530 8.558182 2.183089 6.182108 1.108985 2.779665 4.751020 2.180442 6.812577 6.879870 6.657181 9.050492 9.218346 9.028309 2.534002 3.099187 1.777250 0.000000 2.052787 3.749937 9.315009 5.007491 6.302087 7.811413 5.690460 8.006019 6.902064 2.194745 4.392652 2.820219 1.103027 3.279418 4.256751 4.518900 6.046140 6.194484 8.435719 8.324856 7.081264 3.097403 2.533145 2.592159 3.146765 0.000000 2.123368 2.426914 8.626243 5.529787 5.210929 6.759747 5.018014 7.264711 6.393588 2.189499 3.996874 2.838152 1.105461 2.576897 4.267279 4.685618 4.792947 5.006466 7.322837 7.175814 6.844318 2.506293 3.093550 3.176922 2.614568 1.812256 0.000000 7.629893 7.022848 1.018171 5.774227 4.508412 3.453488 4.118809 2.087525 2.750695 9.611854 5.267669 11.104932 9.008895 6.605178 11.896505 5.426782 5.243655 5.242489 3.807955 3.807982 2.739903 9.138596 9.607773 11.647960 11.264682 9.632449 9.117033 0.000000 8.090808 6.976087 1.016982 6.912005 4.172321 2.719499 4.401061 2.087132 3.380342 9.881791 5.757549 11.294659 9.330041 6.871846 12.047782 6.308203 4.825752 4.825224 2.799320 2.799487 3.874546 9.266721 10.038553 11.950592 11.311712 10.079943 9.261012 1.743613 0.000000 5.201405 6.025396 11.549335 7.783962 8.462593 9.898477 8.141599 10.273633 9.338233 2.829226 7.074083 2.197710 4.252271 5.976964 1.106136 7.324350 8.539908 7.790476 10.058749 10.659225 9.598498 3.165900 2.614869 2.548073 3.106742 4.474996 4.825741 11.933088 12.214197 0.000000 5.247104 5.334790 11.048161 8.155642 7.727168 9.137430 7.726264 9.752289 9.010583 2.834585 6.868785 2.197189 4.257272 5.650883 1.106046 7.457501 7.740304 6.930504 9.196039 9.831140 9.464653 2.622108 3.172364 3.106548 2.542041 4.820682 4.475640 11.566989 11.596019 1.785903 0.000000 5.999523 6.461573 12.470692 9.008452 9.091187 10.571491 8.991420 11.144590 10.303938 3.533215 7.980723 2.202754 4.746674 6.687726 1.105405 8.425343 8.981508 8.398934 10.737225 11.206500 10.687443 3.824168 3.820901 2.524773 2.529234 4.944976 4.965472 12.953482 13.065884 1.787652 1.787555 0.000000 1.1192961 0.2027895 0.1813704 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= 184 184 184 184 184 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7099 LenP2D= 22988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.99D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 183 183 183 183 183 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -725.521042283921 -725.635625920542 -0.114583636621 -725.716084762873 -0.080458842331 -725.147150021738 0.568934741135 -725.814483524821 -0.667333503083 -725.862785420600 -0.048301895780 -725.865669851632 -0.002884431032 -725.865841227458 -0.000171375826 -725.865875864182 -0.000034636724 -725.865882629790 -0.000006765608 -725.865957720678 -0.000075090888 -725.865957499447 0.000000221231 -725.865957875870 -0.000000376422 -725.865957889216 -0.000000013347 -725.865957902904 -0.000000013688 -725.865957903187 -0.000000000283 -725.865957903230 -0.000000000043 -725.865957903248 -0.000000000017 -725.865957903248 -0.000000000001 -725.865957903 19 7.230178039877e+02 -3.758834000156e+03 1.277074058752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.23232072e+00 -9.55637550e-01 -1.70234457e+00 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003836382 0.015298130 0.017585158 -0.003498317 -0.051252988 -0.045880543 -0.003815263 0.000604284 0.001946496 0.000002720 0.065784164 0.059544351 -0.006895475 -0.009271968 -0.006394183 0.001438242 -0.000494081 -0.000877344 0.017455028 -0.004542999 -0.009919890 0.009559385 -0.004657301 -0.007333595 -0.013217581 -0.003651936 0.000927161 -0.000528430 -0.000904086 -0.003083191 -0.013988149 0.003217709 0.007126518 -0.001374518 -0.001901848 0.001354530 0.000096830 0.004077154 0.005680477 0.008004255 0.035335623 0.030894111 -0.005128331 -0.000225774 -0.002397741 0.000485898 -0.057061544 -0.051682216 0.001655010 0.003819341 -0.001044729 0.003044157 0.000044347 0.003192618 0.001622910 0.001476183 -0.000523772 0.002080065 0.000177098 0.000884870 0.003294447 0.008339118 0.006501439 -0.001429364 -0.001917639 0.001989231 -0.001513874 -0.000780627 0.003261090 0.000324034 0.000610760 0.000738388 0.000443523 -0.000609761 -0.000234120 -0.006240622 -0.003239226 -0.003709937 -0.002601561 -0.001430963 -0.001379922 0.003135406 0.007727345 0.005931464 0.006115446 -0.007157384 -0.008459260 0.000663720 0.006363932 0.001178204 0.003505331 -0.002182886 -0.004924372 -0.006531303 -0.001592176 -0.000891291 0.065784164 0.015600861 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -725.877681355807 -725.877795967621 -0.000114611815 -725.877795403995 0.000000563626 -725.877797031055 -0.000001627060 -725.877797963927 -0.000000932872 -725.877798043573 -0.000000079646 -725.877798046716 -0.000000003143 -725.877798047325 -0.000000000609 -725.877798047419 -0.000000000094 -725.877798047421 -0.000000000003 -725.877798047 10 7.222237943257e+02 -3.727798334107e+03 1.262060727234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 -18.786466 -18.740766 -14.053281 -13.987345 -10.015357 -9.984735 -9.944126 -9.938925 -9.929603 -9.928206 -9.925902 -9.912560 -9.909310 -9.890544 -9.885962 -9.878263 -0.986974 -0.909706 -0.882559 -0.811827 -0.790236 -0.726121 -0.711671 -0.669234 -0.657650 -0.630101 -0.581675 -0.554371 -0.533737 -0.519735 -0.508830 -0.496419 -0.475821 -0.462946 -0.437230 -0.418994 -0.397918 -0.394204 -0.385756 -0.367292 -0.365104 -0.354268 -0.348975 -0.342703 -0.338404 -0.336666 -0.326630 -0.318844 -0.304503 -0.295749 -0.291142 -0.282118 -0.278096 -0.275997 -0.271263 -0.251490 -0.235382 -0.213050 -0.186091 -0.085171 -0.011985 0.001126 0.007872 0.021668 0.062812 0.070197 0.081839 0.092834 0.102037 0.105651 0.108375 0.123685 0.134563 0.139291 0.142007 0.147063 0.151337 0.155933 0.164931 0.168090 0.174372 0.181032 0.185809 0.188612 0.201650 0.206536 0.213615 0.230236 0.236285 0.242314 0.245850 0.248742 0.255377 0.263761 0.275835 0.282068 0.288123 0.298580 0.300739 0.307952 0.312869 0.321896 0.328008 0.330195 0.340262 0.345975 0.350522 0.362608 0.369907 0.380873 0.386481 0.389711 0.405408 0.414096 0.421714 0.427010 0.431745 0.437564 0.443869 0.459029 0.468707 0.476908 0.489827 0.492976 0.493871 0.522087 0.530257 0.549083 0.573229 0.579565 0.594777 0.609460 0.642142 0.654335 0.661946 0.715791 0.738476 0.751297 0.768567 0.789650 0.849831 0.866485 0.877833 0.883365 0.903759 0.910608 0.919112 0.934763 0.947006 0.957946 0.976595 0.985958 0.996431 1.023611 1.031181 1.039689 1.056496 1.085320 1.093932 1.114321 1.121691 1.140011 1.155419 1.174088 1.189891 1.204595 1.210342 1.252420 1.298114 1.323647 1.376441 1.413465 1.423887 1.506653 1.724578 1.780582 22.303412 22.465438 22.493074 22.574442 22.579882 22.596026 22.641581 22.649993 22.663590 22.668388 22.703418 22.768361 31.447021 31.526483 41.540827 41.578037 29.115582 29.117181 22.046449 22.048084 15.956164 15.957483 15.955209 15.958821 15.956597 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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 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 H 1S|2S|18 H 1S|2S|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13240 0.85927 0.94974 0.90585 0.98613 1.21620 1.21183 0.18426 0.41616 0.40360 1.13250 0.85919 0.96992 0.86706 1.28560 1.04091 1.05639 0.44220 0.29515 0.33399 1.15905 0.83137 0.81759 0.74822 0.97719 1.07437 1.10224 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-8.5166 -8.3839 41.2723 -19.2797 -21.9926 -0.7150 -8.5166 -8.3839 263.4615 13.4775 -173.6581 24.6975 16.6823 -53.4160 11.7178 -23.3962 -65.0608 11.8083 -4923.0576 -675.7716 -1017.4456 46.9867 -134.9923 -100.6224 -236.0196 1.6000 -265.2189 -1144.3906 -1216.8743 -335.4176 6.3257 5.6530 -37.4147 0 -725.877798 7.847E-9 4.182E-5 30.6849399,-14.3340099,-16.3509301,-0.5315817,-6.3318638,-6.2332179 C01 [X(C12H16N2O2)] 2.3622738 -0.9788824 -1.6718915 @ -0.000004694 0.000037023 -0.000027762 0.000029353 0.000074358 0.000011635 -0.000005178 0.000000568 -0.000000907 0.000016095 0.000144807 0.000127296 0.000009829 0.000017765 -0.000005483 -0.000008483 0.000002362 0.000014090 -0.000075690 0.000005332 0.000021623 -0.000045677 -0.000010752 -0.000002186 0.000052265 -0.000008396 -0.000026398 -0.000037516 -0.000040400 0.000012278 0.000153379 0.000024785 -0.000046193 -0.000002686 0.000023202 -0.000015051 0.000031492 0.000041903 0.000030875 -0.000107128 -0.000180115 0.000003186 0.000033154 -0.000017654 0.000036697 -0.000026782 -0.000104102 -0.000114286 -0.000001030 -0.000006253 0.000009121 -0.000007145 -0.000008376 -0.000006450 -0.000000404 0.000001712 -0.000007430 0.000003727 -0.000004558 -0.000001895 -0.000005886 0.000020763 0.000012165 0.000008264 -0.000003614 -0.000005573 0.000002802 0.000022074 -0.000005701 -0.000000565 -0.000002729 0.000010469 0.000002456 -0.000007498 0.000005090 -0.000006897 -0.000009280 -0.000011307 -0.000007055 -0.000016163 0.000000259 0.000005021 0.000013376 0.000002657 0.000011463 -0.000006301 -0.000016740 -0.000005115 0.000012670 0.000003301 0.000002888 -0.000005095 -0.000012485 -0.000014258 -0.000011413 0.000005103 204.1405999999999 AuxInfo=1/0/N:15,12,10,5,6,13,9,16,7,8,11,14,4,3,2,1/CRV:7.3,8.2,9.3,10.3,11.3,12.3,13.1,15.1/rA:32OO1NN1CCC3C3C3CC3CCC3CC2HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s7s8;;s7;s10;s1s10;s1s2s11;s12;s4s11;s5;s5;s6;s6;s9;s10;s10;s12;s12;s13;s13;s3;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000240641 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:15,12,10,5,6,13,9,16,7,8,11,14,4,3,2,1/CRV:7.3,8.2,9.3,10.3,11.3,12.3,13.1,15.1/rA:32OO1NN1CCC3C3C3CC3CCC3CC2HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s7s8;;s7;s10;s1s10;s1s2s11;s12;s4s11;s5;s5;s6;s6;s9;s10;s10;s12;s12;s13;s13;s3;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30277.inp" -scrdir="/scratch/" chk=000240641-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 000240641 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000062 0.101386 0.030332 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.322954e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1017.6360151838 192 448 192 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:15,12,10,5,6,13,9,16,7,8,11,14,4,3,2,1/CRV:7.3,8.2,9.3,10.3,11.3,12.3,13.1,15.1/rA:32OO1NN1CCC3C3C3CC3CCC3CC2HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s7s8;;s7;s10;s1s10;s1s2s11;s12;s4s11;s5;s5;s6;s6;s9;s10;s10;s12;s12;s13;s13;s3;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341602 0.000000 7.310873 6.420388 0.000000 3.455300 4.845706 5.923075 0.000000 4.449294 2.845278 3.741940 5.010478 0.000000 5.908559 4.399512 2.521070 5.820910 1.556817 0.000000 3.690322 2.960656 3.655737 3.509542 1.527297 2.449062 0.000000 6.008337 5.049390 1.371747 5.033978 2.424383 1.519759 2.323085 0.000000 4.890702 4.396793 2.477270 3.643539 2.413932 2.406921 1.436155 1.392470 0.000000 2.495530 3.372552 9.196768 5.591622 5.978896 7.492339 5.615442 7.866460 6.904192 0.000000 2.369858 2.443084 4.948058 2.631405 2.607029 3.815042 1.403067 3.670436 2.522357 4.493176 0.000000 3.868882 4.538200 10.649464 7.044739 7.280753 8.811675 7.060869 9.302882 8.390972 1.547111 5.969907 0.000000 1.489568 2.764004 8.614284 4.871874 5.423499 6.960164 4.958727 7.274108 6.258257 1.535241 3.750401 2.549878 0.000000 1.401160 1.264646 6.165333 3.613500 3.065413 4.558042 2.511751 4.818332 3.863405 3.251710 1.473421 4.640362 2.458278 0.000000 5.062280 5.568204 11.434265 7.995668 8.132581 9.602015 7.974923 10.119717 9.261215 2.568281 6.965175 1.544155 3.930050 5.723083 0.000000 2.679170 3.700667 5.374613 1.198452 3.893155 4.855835 2.444886 4.297864 2.930855 4.920766 1.433903 6.414761 4.165999 2.509229 7.400538 0.000000 4.398458 2.583376 4.465096 5.416277 1.103225 2.229081 2.177581 3.204784 3.176582 5.934424 2.930982 7.114150 5.204171 3.041701 8.094432 4.271182 0.000000 4.408115 2.585917 4.464123 5.415798 1.103301 2.229115 2.177088 3.203892 3.175315 5.498808 2.931838 6.747305 5.208343 3.044919 7.443485 4.271350 1.750022 0.000000 6.532746 4.901063 2.849104 6.540686 2.222414 1.106992 3.217897 2.177200 3.160776 7.847075 4.528543 9.133294 7.510725 5.174164 9.769970 5.582270 2.976767 2.397690 0.000000 6.525281 4.899584 2.849292 6.539338 2.222228 1.106981 3.217040 2.177035 3.160356 8.163059 4.526805 9.411961 7.507256 5.171560 10.282842 5.580588 2.397456 2.977473 1.779915 0.000000 5.112179 5.089832 2.869744 3.068708 3.463333 3.461468 2.236825 2.215908 1.092528 7.232967 2.865866 8.753871 6.565781 4.328739 9.628615 2.709198 4.169951 4.168666 4.159786 4.159184 0.000000 2.765863 2.890087 8.650375 5.749696 5.348232 6.825748 5.183585 7.323569 6.495519 1.106453 4.263206 2.184271 2.167017 3.035192 2.807362 4.931806 5.377037 4.717587 7.063465 7.527274 6.944915 0.000000 2.690806 4.032691 9.291494 5.221426 6.373296 7.823691 5.794757 8.014284 6.953374 1.107182 4.598085 2.185654 2.166546 3.616884 2.806476 4.740448 6.482767 5.917188 8.163173 8.588326 7.137286 1.784507 0.000000 4.133739 5.209571 11.253533 7.167494 7.978226 9.522366 7.617657 9.913580 8.909937 2.183475 6.416875 1.109229 2.777149 5.140327 2.180792 6.676182 7.770993 7.552223 9.930224 10.100081 9.177235 3.098289 2.537752 0.000000 4.183564 4.389334 10.731531 7.559129 7.188851 8.723758 7.165179 9.365531 8.558183 2.183089 6.182108 1.108984 2.779666 4.751021 2.180441 6.812577 6.879870 6.657182 9.050493 9.218347 9.028309 2.534003 3.099187 1.777249 0.000000 2.052788 3.749937 9.315009 5.007491 6.302087 7.811413 5.690460 8.006020 6.902065 2.194745 4.392652 2.820218 1.103027 3.279418 4.256750 4.518901 6.046141 6.194484 8.435720 8.324856 7.081265 3.097404 2.533145 2.592160 3.146765 0.000000 2.123369 2.426915 8.626243 5.529787 5.210929 6.759747 5.018014 7.264711 6.393588 2.189499 3.996874 2.838152 1.105461 2.576897 4.267279 4.685618 4.792947 5.006466 7.322837 7.175814 6.844318 2.506294 3.093551 3.176922 2.614569 1.812256 0.000000 7.629893 7.022848 1.018170 5.774227 4.508412 3.453488 4.118809 2.087525 2.750696 9.611855 5.267670 11.104932 9.008895 6.605178 11.896505 5.426782 5.243655 5.242489 3.807955 3.807981 2.739903 9.138597 9.607774 11.647961 11.264683 9.632450 9.117034 0.000000 8.090807 6.976086 1.016983 6.912005 4.172321 2.719499 4.401061 2.087131 3.380342 9.881792 5.757549 11.294659 9.330041 6.871846 12.047783 6.308202 4.825752 4.825224 2.799319 2.799487 3.874545 9.266721 10.038553 11.950593 11.311712 10.079943 9.261012 1.743613 0.000000 5.201405 6.025396 11.549335 7.783961 8.462593 9.898477 8.141599 10.273633 9.338233 2.829225 7.074082 2.197710 4.252271 5.976963 1.106137 7.324349 8.539907 7.790476 10.058749 10.659225 9.598498 3.165900 2.614868 2.548073 3.106742 4.474995 4.825740 11.933088 12.214197 0.000000 5.247104 5.334790 11.048161 8.155643 7.727168 9.137430 7.726264 9.752289 9.010583 2.834585 6.868785 2.197190 4.257272 5.650883 1.106047 7.457501 7.740305 6.930505 9.196039 9.831140 9.464653 2.622107 3.172364 3.106549 2.542041 4.820683 4.475640 11.566989 11.596019 1.785904 0.000000 5.999524 6.461572 12.470691 9.008452 9.091187 10.571491 8.991420 11.144590 10.303938 3.533215 7.980722 2.202754 4.746674 6.687726 1.105405 8.425343 8.981508 8.398934 10.737225 11.206499 10.687443 3.824168 3.820900 2.524773 2.529234 4.944976 4.965472 12.953482 13.065884 1.787653 1.787554 0.000000 C12H16N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:15,12,10,5,6,13,9,16,7,8,11,14,4,3,2,1/CRV:7.3,8.2,9.3,10.3,11.3,12.3,13.1,15.1/rA:32OO1NN1CCC3C3C3CC3CCC3CC2HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s7s8;;s7;s10;s1s10;s1s2s11;s12;s4s11;s5;s5;s6;s6;s9;s10;s10;s12;s12;s13;s13;s3;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1192962 0.2027895 0.1813704 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7099 LenP2D= 22988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.99D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 182 182 183 183 183 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -725.541592390212 -725.643944480946 -0.102352090734 -725.680528108626 -0.036583627681 -725.286962727756 0.393565380870 -725.850542215439 -0.563579487683 -725.870471178308 -0.019928962869 -725.876896492197 -0.006425313889 -725.877712577689 -0.000816085492 -725.877771670408 -0.000059092719 -725.877778272558 -0.000006602150 -725.877791274452 -0.000013001894 -725.877791082966 0.000000191485 -725.877791528615 -0.000000445649 -725.877791588178 -0.000000059563 -725.877791617073 -0.000000028895 -725.877791619068 -0.000000001995 -725.877791619324 -0.000000000256 -725.877791619366 -0.000000000042 -725.877791619380 -0.000000000014 -725.877791619 19 7.222236988438e+02 -3.727797903425e+03 1.262060397778e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256576. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.93D-15 1.01D-09 XBig12= 8.14D+02 2.62D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.93D-15 1.01D-09 XBig12= 2.35D+02 2.95D+00. 96 vectors produced by pass 2 Test12= 7.93D-15 1.01D-09 XBig12= 1.44D+00 1.14D-01. 96 vectors produced by pass 3 Test12= 7.93D-15 1.01D-09 XBig12= 5.91D-04 2.56D-03. 59 vectors produced by pass 4 Test12= 7.93D-15 1.01D-09 XBig12= 1.10D-07 9.02D-05. 7 vectors produced by pass 5 Test12= 7.93D-15 1.01D-09 XBig12= 1.08D-11 4.65D-07. 2 vectors produced by pass 6 Test12= 7.93D-15 1.01D-09 XBig12= 1.76D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 452 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.931 23.667 158.996 -16.716 5.948 94.625 476.494 78.708 339.475 -48.604 20.003 152.775 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1582.300S 2018-01-25T01:19:11.000+01:00 -18.78648 -18.74077 -14.05328 -13.98735 -10.01537 -9.98475 -9.94413 -9.93893 -9.92960 -9.92821 -9.92591 -9.91256 -9.90932 -9.89054 -9.88596 -9.87826 -0.98698 -0.90971 -0.88256 -0.81183 -0.79024 -0.72612 -0.71167 -0.66924 -0.65765 -0.63010 -0.58168 -0.55437 -0.53374 -0.51973 -0.50883 -0.49642 -0.47582 -0.46295 -0.43723 -0.41899 -0.39792 -0.39421 -0.38576 -0.36729 -0.36511 -0.35427 -0.34898 -0.34270 -0.33841 -0.33667 -0.32663 -0.31885 -0.30450 -0.29575 -0.29114 -0.28212 -0.27810 -0.27600 -0.27127 -0.25149 -0.23539 -0.21306 -0.18610 -0.08517 -0.01199 0.00113 0.00787 0.02166 0.06282 0.07020 0.08185 0.09283 0.10203 0.10565 0.10837 0.12368 0.13456 0.13928 0.14201 0.14706 0.15134 0.15593 0.16493 0.16809 0.17437 0.18103 0.18579 0.18862 0.20165 0.20654 0.21361 0.23022 0.23629 0.24231 0.24585 0.24873 0.25540 0.26376 0.27583 0.28206 0.28813 0.29859 0.30075 0.30799 0.31287 0.32189 0.32801 0.33018 0.34023 0.34595 0.35052 0.36261 0.36990 0.38087 0.38647 0.38970 0.40540 0.41407 0.42170 0.42699 0.43175 0.43755 0.44386 0.45903 0.46870 0.47690 0.48981 0.49295 0.49387 0.52210 0.53024 0.54908 0.57322 0.57953 0.59474 0.60945 0.64214 0.65436 0.66195 0.71578 0.73847 0.75129 0.76857 0.78963 0.84981 0.86647 0.87782 0.88336 0.90377 0.91059 0.91911 0.93477 0.94701 0.95795 0.97660 0.98597 0.99644 1.02362 1.03118 1.03969 1.05651 1.08532 1.09394 1.11432 1.12170 1.14002 1.15544 1.17409 1.18992 1.20461 1.21034 1.25244 1.29811 1.32367 1.37642 1.41347 1.42389 1.50663 1.72458 1.78058 22.30340 22.46543 22.49307 22.57444 22.57988 22.59602 22.64158 22.64999 22.66359 22.66839 22.70341 22.76835 31.44702 31.52648 41.54082 41.57803 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.265455 -0.282875 -0.635739 -0.068070 -0.522919 -0.548790 0.370601 0.372435 -0.539345 -0.352040 -0.033253 -0.347622 -0.294781 0.174491 -0.690122 -0.198002 0.264361 0.263796 0.245409 0.245615 0.279624 0.223430 0.208337 0.193366 0.199365 0.220046 0.221866 0.331194 0.323444 0.212482 0.213298 0.215853 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 O O N N C C C C C C C C C C C C -0.265455 -0.282875 0.018899 -0.068070 0.005238 -0.057766 0.370601 0.372435 -0.259721 0.079727 -0.033253 0.045110 0.147131 0.174491 -0.048490 -0.198002 0.00000 -2.36421023e+00 -1.92235536e+00 2.20079754e-01 2.61930743e+02 2.36672590e+01 1.58996280e+02 -1.67160770e+01 5.94769494e+00 9.46254235e+01 -16.0715 -6.5439 -0.0008 -0.0007 -0.0006 6.6640 18.9388 29.2096 55.8598 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0974 29.0621 55.7765 66.9215 79.9589 96.4503 110.4343 115.9656 129.0142 154.9090 187.4311 224.9701 239.1223 267.6467 272.6515 312.1281 398.5541 412.8747 428.3800 448.1737 476.7272 500.3255 505.4373 507.7583 555.6582 598.2822 618.6395 712.0633 726.4910 743.8146 781.5362 809.0059 818.3135 863.8856 871.3127 895.2614 904.6794 936.8398 968.5605 1001.5383 1004.9782 1033.0145 1051.9258 1073.8199 1084.3089 1115.3335 1150.0775 1163.8864 1197.8563 1219.1676 1225.5713 1244.2961 1269.4115 1273.0582 1286.9357 1288.0251 1291.0040 1344.5545 1350.9312 1368.2503 1387.8347 1413.5686 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