Gaussian 09 GINC-KIMIK2021 CBGUSER 000220586 EM64L-G09RevD.01 5-Dec-2017 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 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,9,10,6,7,5,8,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:27ONC3C3CC3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s4;s1s5;s6;s7s9;s2;s2;s5;s5;s6;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31889.inp" -scrdir="/scratch/" chk=000220586.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 000220586 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 16 14 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 15.9949146 14.0030740 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 0 2 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 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 1 1 2 2 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 8 27 4 11 12 4 5 6 7 8 13 14 9 15 10 16 17 18 10 19 20 21 22 23 24 25 26 1.4327 0.9754 1.4616 1.4902 1.4912 1.411 1.5024 1.4064 1.4092 1.5334 1.112 1.1131 1.3943 1.09 1.3934 1.0918 1.1106 1.1067 1.399 1.0883 1.0885 1.103 1.1018 1.1051 1.1012 1.1036 1.1048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 11 4 4 5 2 2 3 3 3 3 8 8 13 3 3 9 4 4 10 1 1 1 5 5 17 6 6 10 7 7 9 2 2 2 21 21 22 2 2 2 24 24 25 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 27 11 12 12 5 6 6 3 7 7 8 13 14 13 14 14 9 15 15 10 16 16 5 17 18 17 18 18 10 19 19 9 20 20 21 22 23 22 23 23 24 25 26 25 26 26 110.9585 112.9924 111.77 112.4083 123.5784 118.7577 117.6627 127.1307 113.1139 119.7552 110.9641 110.471 111.273 108.9852 110.4005 104.5449 121.1632 119.3689 119.4678 120.6071 118.9686 120.4242 110.7353 109.3666 102.7702 111.4467 112.3284 109.8411 119.8746 120.0515 120.0739 119.8421 120.0347 120.1231 108.7668 108.622 114.966 107.3709 108.2519 108.6107 109.1143 108.3089 115.2442 107.2843 108.6011 108.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 27 27 27 11 11 12 12 4 4 4 12 12 12 4 4 4 11 11 11 5 5 6 6 4 4 4 6 6 6 4 4 5 5 2 2 3 3 3 3 3 13 13 13 14 14 14 3 3 15 15 4 4 16 16 6 6 19 19 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 4 4 4 4 11 11 11 11 11 11 12 12 12 12 12 12 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 5 17 18 3 7 3 7 21 22 23 21 22 23 24 25 26 24 25 26 2 7 2 7 8 13 14 8 13 14 9 15 9 15 10 16 10 16 1 17 18 1 17 18 1 17 18 10 19 10 19 9 20 9 20 7 20 7 20 -60.9159 62.2782 178.9296 -57.1144 122.701 70.8639 -109.3207 -54.2849 -170.8513 67.2537 178.0706 61.5043 -60.3907 176.4086 59.9283 -61.1362 -55.3019 -171.7822 67.1533 -0.5392 179.6563 179.8492 0.0448 -92.5696 146.4396 30.7808 87.0459 -33.9448 -149.6036 0.0115 179.9158 -179.6231 0.2812 -179.9011 -0.0398 -0.0706 179.7906 -168.8804 69.1362 -54.6132 -47.0176 -169.001 67.2495 67.2694 -54.714 -178.4635 -0.0429 179.986 -179.9471 0.0818 0.0393 179.9592 -179.8199 0.1 0.0174 -179.9025 179.9884 0.0685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5044 LenP2D= 17565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.00D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00318 0.00403 0.00782 0.00993 0.01045 0.01262 0.01701 0.02041 0.02071 0.02117 0.02121 0.02155 0.02195 0.02503 0.02883 0.04749 0.04787 0.05351 0.05917 0.06865 0.07012 0.07270 0.07570 0.09094 0.11390 0.12581 0.13598 0.15221 0.15283 0.15504 0.15821 0.15998 0.16021 0.16144 0.16345 0.16541 0.17145 0.17458 0.19255 0.19652 0.20720 0.21947 0.22450 0.22835 0.24642 0.25514 0.28817 0.31736 0.32316 0.32429 0.32630 0.32807 0.32969 0.33070 0.33426 0.33548 0.33773 0.33956 0.34477 0.34663 0.34957 0.35012 0.35289 0.35738 0.37403 0.39151 0.40571 0.41781 0.43244 0.45614 0.45957 0.50007 0.52427 0.62301 RFO step: Lambda=-1.86236661D-08. 1 2 0.00088415 0.00000079 0.00000599 0.00000597 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 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 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 2.78012 1.87216 2.71322 2.78203 2.79305 2.71288 2.87998 2.67774 2.69270 2.92702 2.09175 2.09088 2.66852 2.07475 2.66515 2.06895 2.10038 2.08319 2.66859 2.06969 2.07139 2.08344 2.11035 2.08961 2.10861 2.07734 2.09085 1.90061 2.05446 2.05692 1.95899 2.14330 2.06959 2.06862 2.10550 2.10287 2.07363 1.98336 1.90967 1.91515 1.86289 1.92307 1.86537 2.13316 2.06694 2.08228 2.11934 2.08414 2.07960 1.96031 1.93489 1.81799 1.93914 1.92723 1.87903 2.07719 2.10031 2.10548 2.09283 2.08963 2.10070 1.92131 1.98603 1.89769 1.89292 1.88854 1.87461 1.95351 1.93265 1.92049 1.87548 1.88503 1.89480 -1.02812 1.15279 -3.11399 -2.67282 0.41579 1.17450 -2.02008 0.77583 -1.35305 2.84185 -3.03392 1.12039 -0.96791 1.43633 -0.65594 -2.75078 -1.03608 -3.12835 1.06000 0.04755 -3.04194 3.12598 0.03649 -1.94768 2.25543 0.21400 1.25705 -0.82304 -2.86446 -0.02013 -3.11845 3.06104 -0.03728 -3.11394 0.04341 -0.02437 3.13298 -3.07246 1.03215 -1.05154 -0.96587 3.13874 1.05505 1.05336 -1.12522 3.07428 -0.00968 -3.12939 3.08828 -0.03143 -0.00557 -3.13851 3.12030 -0.01263 0.02260 -3.12771 -3.14094 -0.00806 -0.00002 -0.00001 -0.00003 0.00000 -0.00004 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00005 -0.00001 -0.00017 -0.00010 -0.00017 0.00003 0.00003 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00005 0.00004 0.00023 0.00033 0.00021 0.00006 0.00004 -0.00010 0.00012 -0.00006 -0.00006 -0.00014 0.00001 0.00007 0.00008 0.00003 -0.00005 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00009 0.00005 0.00000 -0.00005 -0.00007 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00009 -0.00005 -0.00007 -0.00001 -0.00006 0.00011 0.00014 0.00001 -0.00011 -0.00010 -0.00038 -0.00035 -0.00034 -0.00016 -0.00013 -0.00154 -0.00151 -0.00057 -0.00053 -0.00059 0.00077 0.00081 0.00075 0.00274 0.00269 0.00265 0.00143 0.00138 0.00134 0.00014 0.00012 0.00009 0.00006 0.00018 0.00016 0.00018 0.00023 0.00021 0.00023 -0.00007 -0.00003 -0.00012 -0.00008 -0.00004 -0.00001 -0.00001 0.00002 -0.00028 -0.00037 -0.00027 -0.00030 -0.00038 -0.00029 -0.00030 -0.00038 -0.00029 0.00002 0.00003 -0.00002 -0.00001 -0.00004 -0.00003 -0.00007 -0.00006 0.00003 0.00003 0.00003 0.00002 -0.00004 -0.00001 -0.00003 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00004 0.00000 0.00011 0.00000 -0.00003 0.00000 0.00002 0.00004 -0.00002 -0.00002 0.00005 -0.00004 -0.00002 -0.00003 0.00007 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00004 -0.00002 0.00010 -0.00007 0.00005 -0.00003 -0.00023 -0.00023 -0.00026 -0.00011 -0.00003 -0.00026 -0.00019 -0.00014 -0.00013 -0.00013 0.00005 0.00005 0.00006 -0.00042 -0.00030 -0.00031 -0.00057 -0.00044 -0.00046 0.00019 0.00012 0.00014 0.00007 0.00001 0.00005 0.00012 0.00007 0.00010 0.00017 -0.00002 -0.00006 -0.00007 -0.00011 -0.00013 -0.00002 -0.00005 0.00005 0.00006 0.00007 0.00008 0.00002 0.00002 0.00004 0.00001 0.00001 0.00003 -0.00006 -0.00006 -0.00002 -0.00001 -0.00002 0.00005 -0.00013 -0.00005 0.00008 0.00000 0.00008 0.00000 -0.00009 -0.00002 -0.00020 -0.00009 -0.00020 0.00006 0.00002 -0.00003 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00005 0.00009 0.00027 0.00047 0.00025 0.00004 0.00004 -0.00008 0.00017 -0.00009 -0.00008 -0.00009 -0.00003 0.00005 0.00005 0.00010 -0.00008 0.00001 0.00000 -0.00001 0.00003 0.00004 -0.00007 0.00008 0.00005 0.00001 -0.00005 -0.00005 -0.00004 -0.00003 0.00002 0.00000 0.00003 -0.00002 0.00000 0.00004 0.00001 0.00007 -0.00007 -0.00005 -0.00001 -0.00010 0.00009 0.00024 -0.00006 -0.00006 -0.00013 -0.00061 -0.00057 -0.00060 -0.00027 -0.00017 -0.00179 -0.00170 -0.00071 -0.00066 -0.00071 0.00081 0.00086 0.00081 0.00231 0.00238 0.00233 0.00086 0.00094 0.00089 0.00034 0.00024 0.00023 0.00014 0.00020 0.00021 0.00029 0.00030 0.00031 0.00040 -0.00009 -0.00009 -0.00018 -0.00019 -0.00017 -0.00003 -0.00007 0.00007 -0.00022 -0.00030 -0.00019 -0.00028 -0.00036 -0.00025 -0.00029 -0.00037 -0.00026 -0.00004 -0.00003 -0.00003 -0.00002 -0.00006 0.00002 -0.00020 -0.00012 0.00011 0.00003 0.00010 0.00002 2.78003 1.87214 2.71301 2.78194 2.79285 2.71294 2.88000 2.67770 2.69272 2.92701 2.09173 2.09090 2.66853 2.07474 2.66513 2.06895 2.10039 2.08321 2.66855 2.06969 2.07138 2.08345 2.11035 2.08960 2.10858 2.07735 2.09089 1.90070 2.05473 2.05739 1.95925 2.14334 2.06963 2.06854 2.10567 2.10278 2.07355 1.98327 1.90964 1.91520 1.86294 1.92316 1.86530 2.13317 2.06694 2.08228 2.11937 2.08418 2.07953 1.96038 1.93494 1.81800 1.93909 1.92718 1.87899 2.07716 2.10033 2.10549 2.09286 2.08960 2.10069 1.92135 1.98604 1.89777 1.89285 1.88849 1.87460 1.95341 1.93274 1.92073 1.87542 1.88497 1.89467 -1.02873 1.15222 -3.11458 -2.67309 0.41562 1.17270 -2.02178 0.77512 -1.35371 2.84113 -3.03310 1.12125 -0.96709 1.43863 -0.65356 -2.74844 -1.03522 -3.12741 1.06089 0.04788 -3.04170 3.12621 0.03663 -1.94748 2.25564 0.21429 1.25734 -0.82272 -2.86407 -0.02021 -3.11855 3.06086 -0.03747 -3.11411 0.04338 -0.02444 3.13305 -3.07268 1.03185 -1.05173 -0.96614 3.13838 1.05480 1.05307 -1.12559 3.07402 -0.00972 -3.12942 3.08825 -0.03145 -0.00563 -3.13849 3.12011 -0.01275 0.02271 -3.12768 -3.14084 -0.00804 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.004397 0.000884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.373131e-08 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 1 1 2 2 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 8 27 4 11 12 4 5 6 7 8 13 14 9 15 10 16 17 18 10 19 20 21 22 23 24 25 26 1.4712 0.9907 1.4358 1.4722 1.478 1.4356 1.524 1.417 1.4249 1.5489 1.1069 1.1064 1.4121 1.0979 1.4103 1.0948 1.1115 1.1024 1.4122 1.0952 1.0961 1.1025 1.1168 1.1058 1.1158 1.0993 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 11 4 4 5 2 2 3 3 3 3 8 8 13 3 3 9 4 4 10 1 1 1 5 5 17 6 6 10 7 7 9 2 2 2 21 21 22 2 2 2 24 24 25 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 27 11 12 12 5 6 6 3 7 7 8 13 14 13 14 14 9 15 15 10 16 16 5 17 18 17 18 18 10 19 19 9 20 20 21 22 23 22 23 23 24 25 26 25 26 26 108.8969 117.7118 117.8526 112.242 122.8022 118.5788 118.5229 120.6365 120.4853 118.8101 113.638 109.4159 109.7299 106.7359 110.1837 106.878 122.2211 118.427 119.3061 121.4293 119.4122 119.1524 112.3174 110.8613 104.1633 111.1045 110.422 107.6605 119.014 120.3387 120.6353 119.9104 119.7267 120.361 110.083 113.7911 108.7299 108.4561 108.2055 107.4071 111.9278 110.7328 110.0357 107.4569 108.0042 108.5643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 27 27 27 11 11 12 12 4 4 4 12 12 12 4 4 4 11 11 11 5 5 6 6 4 4 4 6 6 6 4 4 5 5 2 2 3 3 3 3 3 13 13 13 14 14 14 3 3 15 15 4 4 16 16 6 6 19 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 8 8 8 4 4 4 4 11 11 11 11 11 11 12 12 12 12 12 12 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 5 17 18 3 7 3 7 21 22 23 21 22 23 24 25 26 24 25 26 2 7 2 7 8 13 14 8 13 14 9 15 9 15 10 16 10 16 1 17 18 1 17 18 1 17 18 10 19 10 19 9 20 9 20 7 20 7 -58.9067 66.0502 -178.4182 -153.1411 23.8231 67.2937 -115.7421 44.4521 -77.5239 162.8258 -173.8307 64.1933 -55.457 82.2955 -37.5825 -157.6078 -59.3631 -179.2411 60.7336 2.7242 -174.2902 179.1052 2.0908 -111.5936 129.2264 12.2612 72.0234 -47.1565 -164.1217 -1.1531 -178.6743 175.3849 -2.1362 -178.4155 2.4874 -1.3964 179.5065 -176.039 59.1379 -60.2489 -55.3401 179.8368 60.45 60.353 -64.4702 176.1431 -0.5546 -179.3009 176.9455 -1.8008 -0.3191 -179.8232 178.7803 -0.7237 1.2947 -179.2045 -179.9628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:11,12,9,10,6,7,5,8,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:27ONC3C3CC3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s4;s1s5;s6;s7s9;s2;s2;s5;s5;s6;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.945229 0.000000 3.755017 2.572297 0.000000 4.716964 1.461587 1.410956 0.000000 2.441275 3.125395 1.502422 2.567675 0.000000 4.446312 3.817252 1.406405 2.424493 2.489427 0.000000 5.988138 2.395616 2.439268 1.409152 3.844085 2.786959 0.000000 1.432719 3.801848 2.501459 3.405906 1.533443 3.275651 4.614537 0.000000 5.770254 4.260499 2.439597 2.807098 3.788500 1.394321 2.416448 4.514139 0.000000 6.432161 3.703874 2.818991 2.434525 4.319770 2.417599 1.393448 5.067704 1.399048 0.000000 5.005269 1.490231 3.139241 2.461422 3.216068 4.441511 3.496633 4.173139 5.083744 4.698842 0.000000 4.523053 1.491248 3.221492 2.444749 3.414973 4.479539 3.373296 3.462793 5.041725 4.589006 2.477683 0.000000 2.598387 4.102165 2.159224 3.412587 1.111952 2.637632 4.557265 2.167328 4.007116 4.794879 3.986595 4.516106 0.000000 2.775273 2.809899 2.170206 2.753302 1.113111 3.377290 4.132259 2.186422 4.565769 4.867492 2.447991 3.161356 1.759868 0.000000 4.214562 4.721125 2.160935 3.412547 2.665829 1.089979 3.876917 3.296487 2.151151 3.402631 5.190421 5.266469 2.412307 3.669854 0.000000 6.805537 2.541661 3.422436 2.160571 4.724075 3.878725 1.091810 5.441579 3.409829 2.162080 3.666278 3.485552 5.509793 4.842879 4.968696 0.000000 2.083603 3.378847 2.853009 3.310290 2.197782 3.832835 4.501388 1.110594 4.892515 5.170579 3.931223 2.654255 3.098992 2.515633 4.096866 5.159393 0.000000 1.994619 4.464147 2.749580 3.781247 2.205854 3.058126 4.763172 1.106724 4.209688 4.941406 5.042976 4.140486 2.585208 3.123530 2.896747 5.666759 1.814557 0.000000 6.463796 5.348093 3.422945 3.895411 4.645366 2.156014 3.403332 5.290935 1.088318 2.160505 6.144206 6.098708 4.688228 5.496179 2.475536 4.310697 5.760813 4.823076 0.000000 7.494053 4.550706 3.907451 3.420150 5.408071 3.404894 2.155168 6.118723 2.161147 1.088461 5.571695 5.425287 5.858450 5.939047 4.301468 2.491140 6.178303 5.931824 2.490677 0.000000 5.693632 2.120134 3.329546 2.664103 3.628411 4.428310 3.426240 4.841707 4.921701 4.502423 1.102981 3.419716 4.193863 2.955851 5.192387 3.580025 4.775836 5.623190 5.924672 5.297306 0.000000 5.678673 2.117366 4.189645 3.390660 4.180947 5.511225 4.288808 4.957395 6.098852 5.584071 1.101759 2.725416 4.973279 3.318371 6.273016 4.223423 4.547398 5.886160 7.169251 6.378606 1.776531 0.000000 4.160340 2.198240 3.033901 2.856622 2.602107 4.363307 4.118698 3.561245 5.270000 5.170214 1.105105 2.813515 3.265502 1.606416 4.913059 4.504733 3.476635 4.535276 6.293125 6.143635 1.789229 1.792279 0.000000 5.175356 2.124096 4.233426 3.387422 4.282283 5.534778 4.229572 4.310832 6.080445 5.529440 2.684138 1.101155 5.352689 3.808920 6.316886 4.129297 3.433462 5.082907 7.148175 6.301485 3.684579 2.465389 3.087977 0.000000 5.053731 2.115593 3.537684 2.679432 4.010748 4.574725 3.226413 3.869185 4.912317 4.341902 3.412038 1.103599 5.112372 4.008191 5.413047 3.237738 3.008075 4.292626 5.911471 5.054866 4.219603 3.673991 3.843372 1.775555 0.000000 3.489784 2.202215 3.070010 2.793565 2.838172 4.333150 3.946324 2.550264 5.145942 4.987367 2.868988 1.104824 3.924570 2.654520 4.930166 4.299364 1.645894 3.318335 6.160389 5.923814 3.865537 3.240799 2.767498 1.791452 1.786725 0.000000 0.975351 4.859530 4.075335 4.882863 2.649479 4.968136 6.240661 2.000918 6.299097 6.843907 4.675272 4.437376 2.851900 2.572015 4.837592 6.976237 2.379391 2.840075 7.072467 7.922557 5.408606 5.225317 3.732282 4.919328 5.137563 3.417098 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1.06693 1.07410 1.10239 1.11179 1.11935 1.15229 1.15558 1.17347 1.20304 1.21568 1.22348 1.24936 1.30722 1.33302 1.39171 1.46993 1.56601 1.67134 22.31425 22.52708 22.56581 22.57768 22.59333 22.59897 22.67171 22.69027 22.71044 22.81137 31.58353 41.49685 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 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 -18.75499 -13.99772 -9.94234 -9.92866 -9.91220 -9.91177 -9.91168 -9.90013 -9.89972 -9.89917 -9.89776 -9.89421 -0.93824 -0.84545 -0.77527 -0.71698 -0.67311 -0.65133 -0.64120 -0.58739 -0.56991 -0.53904 -0.51624 -0.46276 -0.45640 -0.43448 -0.42270 -0.40884 -0.39303 -0.39146 -0.38380 -0.37124 -0.36153 -0.35166 -0.34430 -0.32409 -0.32194 -0.31305 -0.30463 -0.29158 -0.26811 -0.22935 -0.22197 -0.20983 -0.16917 -0.03411 -0.03271 0.03771 0.07255 0.08600 0.09158 0.10108 0.10704 0.12408 0.12815 0.12942 0.14126 0.14520 0.14920 0.15523 0.16230 0.17235 0.17640 0.18806 0.18995 0.20890 0.21083 0.21661 0.23272 0.24216 0.25435 0.26221 0.26801 0.28616 0.29072 0.30572 0.31461 0.31774 0.33175 0.34240 0.35262 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4.587832 0.000000 7.118920 2.177361 4.368491 2.967927 5.147597 5.373627 2.980011 6.064928 5.387920 4.347318 1.116750 2.803501 5.965113 4.684529 6.402595 2.316505 5.658598 6.746845 6.415121 4.802263 1.800614 0.000000 6.581437 2.106068 4.513981 3.388284 4.804015 5.761042 3.976616 5.830704 6.131904 5.361551 1.105772 2.653286 5.503953 4.019073 6.648605 3.656350 5.577462 6.700230 7.208147 6.014269 1.788862 1.791287 0.000000 5.420838 2.159023 3.855915 2.985366 4.190759 5.009731 3.702413 4.460834 5.465210 4.910890 2.739126 1.115831 5.258211 3.786295 5.830255 3.680058 3.702009 5.217567 6.499357 5.652961 3.771806 2.627947 3.024936 0.000000 3.637957 2.131507 2.838837 2.653528 2.660423 4.087955 3.862783 2.743281 4.957903 4.863560 3.404882 1.099281 3.745506 2.318775 4.670317 4.303709 2.071720 3.620274 5.967241 5.827170 4.235473 3.800584 3.670447 1.785900 0.000000 4.808535 2.128207 4.019533 3.394442 3.798074 5.400085 4.501079 4.238810 6.154736 5.773733 2.716877 1.106428 4.728649 2.981170 6.081898 4.595032 3.735738 5.233253 7.231717 6.647982 3.690678 3.183157 2.445531 1.797902 1.790824 0.000000 0.990707 4.760522 4.122476 4.949602 2.685132 5.030136 6.330371 2.022358 6.392723 6.946180 6.071299 4.252961 2.958076 2.540379 4.883105 7.084682 2.439986 2.876611 7.167391 8.037143 6.589165 6.830172 6.090895 5.142074 3.402347 4.248404 0.000000 1.0957649 0.7303512 0.4680510 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5013 LenP2D= 17329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.55D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.068240904862 -519.140827983161 -0.072587078299 -519.281025175804 -0.140197192643 -519.287593910146 -0.006568734342 -519.292555869908 -0.004961959762 -519.293084504385 -0.000528634478 -519.293094082823 -0.000009578438 -519.293095629172 -0.000001546349 -519.293096376121 -0.000000746949 -519.293096645788 -0.000000269668 -519.293096599068 0.000000046720 -519.293096698221 -0.000000099152 -519.293096701172 -0.000000002951 -519.293096701236 -0.000000000064 -519.293096701241 -0.000000000006 -519.293096701 15 5.171005409068e+02 -2.629504262351e+03 8.827702825908e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.94429888e-02 5.10621664e-01 2.43022881e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 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 0.021138671 -0.017255821 0.000637981 0.021972145 -0.006762074 0.006891274 0.002826183 0.001758261 0.007677951 -0.013032695 0.014895946 -0.005721579 0.003039046 0.001500514 0.008315010 0.000505599 -0.004527214 0.000723655 -0.001375806 0.003163653 -0.002335714 0.000069140 -0.003660065 -0.004868131 -0.005978555 -0.009324378 -0.001092819 -0.011841667 -0.001326906 -0.003438101 -0.010158101 0.008987109 -0.002809642 -0.010124776 0.009850358 -0.002848014 -0.000023831 -0.000899173 -0.006154318 0.001819009 -0.007918296 -0.006370733 0.002860578 -0.003642900 0.002108750 0.001847604 0.002544857 0.000503044 -0.004681444 -0.005679473 -0.001191113 -0.004962057 0.005020471 0.000784981 -0.002858349 -0.004379813 0.000163531 -0.005083632 0.000025945 -0.001132478 -0.000140444 -0.000940091 0.000515806 0.001585203 0.002115841 -0.000409231 0.003836446 0.003476424 0.002520673 0.001041938 0.002705982 0.000681325 0.000369051 -0.001240429 -0.000921571 0.001948616 0.001805270 0.001705262 0.005402128 0.009706001 0.006064203 0.021972145 0.006299059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -519.314436369056 -519.314444328689 -0.000007959633 -519.314444267698 0.000000060992 -519.314444388543 -0.000000120845 -519.314444398780 -0.000000010237 -519.314444400499 -0.000000001718 -519.314444400532 -0.000000000033 -519.314444400537 -0.000000000005 -519.314444401 8 5.166168480593e+02 -2.601472533368e+03 8.690534672557e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 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 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 -18.755863 -14.008662 -9.941853 -9.937479 -9.923611 -9.920877 -9.909204 -9.900345 -9.898315 -9.897510 -9.896184 -9.896083 -0.921561 -0.854842 -0.765913 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|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 1.13237 0.85948 0.94876 0.90413 1.00410 1.12989 1.29749 0.28086 0.37508 0.50079 1.15921 0.83106 0.81205 0.76577 1.02695 0.94775 1.08197 0.18313 0.10721 0.28302 1.17438 0.81394 0.75149 0.41144 0.89387 0.90255 0.78574 -0.10233 -0.21775 0.20169 1.17442 0.81392 0.75915 0.40020 0.89604 0.86370 0.79684 -0.06951 -0.06805 0.20986 1.17424 0.81414 0.72071 0.69822 0.86714 0.93702 0.88092 0.13924 0.22460 0.14419 1.17439 0.81403 0.75165 0.55303 0.91830 0.92801 0.76600 0.05540 0.16796 0.25146 1.17435 0.81405 0.74981 0.53195 0.90762 0.93463 0.78203 0.05194 0.11351 0.27032 1.17446 0.81423 0.74660 0.60018 0.71914 0.95074 0.89856 0.06703 0.23834 0.11848 1.17439 0.81417 0.75194 0.52699 0.91658 0.92382 0.77264 0.04658 0.08521 0.24954 1.17441 0.81412 0.75333 0.54275 0.93358 0.91237 0.75927 0.14672 -0.02663 0.24317 1.17428 0.81434 0.73317 0.70263 0.92726 0.83742 0.91415 0.21579 0.13976 0.19448 1.17429 0.81428 0.73141 0.71743 0.86682 0.94822 0.86094 0.16617 0.21536 0.16035 0.51041 0.25265 0.51161 0.25204 0.51670 0.25256 0.51752 0.24700 0.51701 0.29460 0.51767 0.25499 0.51629 0.25815 0.51645 0.26075 0.51199 0.24142 0.51015 0.29356 0.51258 0.26216 0.50968 0.27860 0.51724 0.23592 0.51321 0.26394 0.49113 0.17721 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 O N 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 -0.432963 -0.198127 0.384979 0.223438 -0.600433 -0.380236 -0.330206 -0.327765 -0.261846 -0.253102 -0.653278 -0.655255 0.236938 0.236341 0.230739 0.235484 0.188389 0.227338 0.225563 0.222796 0.246588 0.196290 0.225263 0.211720 0.246838 0.222852 0.331656 0.00000 -2.12234302e-01 1.17306818e+00 4.85816794e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5394 2.9816 0.1235 3.0326 -73.0322 -70.0538 -76.6330 8.8062 2.2058 -0.3687 0.2074 3.1859 -3.3933 8.8062 2.2058 -0.3687 -44.0749 10.3749 -2.0679 -35.4052 34.9373 8.5572 -2.7272 1.3386 3.9946 -9.1025 -1560.0208 -1309.0553 -234.3331 238.6397 131.2607 167.2617 -78.5431 60.2076 -91.2175 -578.9162 -338.3117 -263.3239 -52.9638 38.2538 28.1389 0 -519.3144444 9.001E-9 1.253E-5 0.1542169,2.368618,-2.5228349,6.5471808,1.6399371,-0.274128 C01 [X(C10H15N1O1)] -0.2122343 1.1730682 0.0485817 @ -0.000019512 0.000022130 0.000007413 -0.000009762 0.000007498 -0.000040417 -0.000015995 -0.000027153 -0.000013133 0.000021624 0.000028266 0.000015148 0.000004350 -0.000009049 -0.000008570 0.000021136 0.000001786 0.000001859 0.000010944 -0.000004577 0.000000420 0.000019358 -0.000000223 0.000009741 -0.000005567 0.000013711 -0.000004659 0.000004329 -0.000015519 -0.000002106 0.000019771 -0.000009120 -0.000003042 -0.000040247 -0.000013255 0.000042239 0.000000466 0.000004371 -0.000000369 -0.000002314 0.000008332 0.000010537 0.000000399 0.000003721 -0.000006094 -0.000006540 -0.000006787 -0.000001701 -0.000003322 0.000011377 0.000001654 0.000001498 -0.000001284 -0.000005543 0.000002366 0.000000238 -0.000006284 0.000001855 -0.000004993 -0.000002939 -0.000009245 -0.000000327 0.000003645 -0.000010470 0.000004552 0.000005919 -0.000011023 -0.000001337 0.000005288 -0.000000746 -0.000001682 0.000003045 0.000018557 -0.000003801 -0.000003900 0.000004597 -0.000001147 -0.000000853 0.000003491 -0.000005725 -0.000007299 150.11309999999997 AuxInfo=1/0/N:11,12,9,10,6,7,5,8,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:27ONC3C3CC3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s4;s1s5;s6;s7s9;s2;s2;s5;s5;s6;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000220586 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,9,10,6,7,5,8,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:27ONC3C3CC3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s4;s1s5;s6;s7s9;s2;s2;s5;s5;s6;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28877.inp" -scrdir="/scratch/" chk=000220586-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 000220586 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 16 14 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 15.9949146 14.0030740 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 0 2 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 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| 0.000198 0.000057 0.034841 0.012202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.893886e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 696.4877414895 150 348 150 45 45 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 27 27 27 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,9,10,6,7,5,8,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:27ONC3C3CC3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s4;s1s5;s6;s7s9;s2;s2;s5;s5;s6;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.002489 0.000000 3.870874 2.494616 0.000000 4.909837 1.435773 1.435597 0.000000 2.508809 2.993821 1.524020 2.598865 0.000000 4.537912 3.774016 1.416998 2.452560 2.528422 0.000000 6.207979 2.483469 2.462296 1.424914 3.882376 2.800493 0.000000 1.471175 3.983832 2.571915 3.643143 1.548915 3.230328 4.855721 0.000000 5.918623 4.293005 2.477047 2.857538 3.847812 1.412122 2.443248 4.557625 0.000000 6.635522 3.781618 2.852832 2.472900 4.372797 2.433657 1.410337 5.231604 1.412158 0.000000 6.404103 1.472184 3.772317 2.488903 4.374405 4.903894 2.891803 5.447619 5.129992 4.281912 0.000000 4.596443 1.478020 3.186643 2.495769 3.275271 4.497600 3.567528 3.720830 5.170106 4.786668 2.449310 0.000000 2.687382 3.846217 2.160886 3.356560 1.106904 2.733134 4.505555 2.147508 4.078996 4.798446 5.104121 4.303910 0.000000 2.780153 2.526908 2.164570 2.691030 1.106445 3.428630 4.093718 2.192255 4.620588 4.877822 3.806912 2.726771 1.777813 0.000000 4.232300 4.656173 2.166675 3.442862 2.693740 1.097911 3.897874 3.106839 2.171922 3.426849 5.866931 5.247213 2.577230 3.746409 0.000000 7.062548 2.706283 3.455008 2.182044 4.773051 3.895276 1.094844 5.745832 3.429853 2.166125 2.560107 3.755467 5.444679 4.801253 4.992684 0.000000 2.136428 3.754953 2.844949 3.572226 2.207779 3.624121 4.740643 1.111475 4.778625 5.247659 5.201092 3.152393 3.088750 2.580407 3.729831 5.514491 0.000000 2.042856 4.731166 2.839047 4.090910 2.192252 2.983376 5.098561 1.102379 4.267188 5.178432 6.192618 4.591928 2.486699 3.106023 2.567206 6.079174 1.787191 0.000000 6.591400 5.388193 3.464068 3.952734 4.707906 2.180835 3.440102 5.282545 1.095235 2.184029 6.195292 6.237750 4.791063 5.570635 2.502945 4.338590 5.565065 4.798863 0.000000 7.717066 4.655472 3.948891 3.460095 5.468397 3.432728 2.173402 6.301315 2.181849 1.096130 4.913615 5.665281 5.865774 5.952648 4.339349 2.487237 6.274654 6.197846 2.524307 0.000000 6.866028 2.120738 3.895387 2.674193 4.622908 4.855096 2.796745 5.893296 4.939743 4.045688 1.102508 3.401420 5.162247 4.144788 5.821998 2.448322 5.819607 6.551772 5.947101 4.587832 0.000000 7.118920 2.177361 4.368491 2.967927 5.147598 5.373628 2.980011 6.064928 5.387920 4.347318 1.116750 2.803502 5.965113 4.684529 6.402595 2.316505 5.658598 6.746845 6.415121 4.802263 1.800614 0.000000 6.581437 2.106067 4.513981 3.388283 4.804015 5.761042 3.976615 5.830703 6.131904 5.361551 1.105772 2.653286 5.503952 4.019073 6.648604 3.656350 5.577461 6.700229 7.208147 6.014269 1.788862 1.791287 0.000000 5.420838 2.159023 3.855914 2.985366 4.190759 5.009731 3.702413 4.460835 5.465210 4.910890 2.739126 1.115831 5.258211 3.786296 5.830254 3.680057 3.702009 5.217568 6.499357 5.652960 3.771806 2.627947 3.024936 0.000000 3.637957 2.131508 2.838837 2.653527 2.660424 4.087955 3.862783 2.743280 4.957903 4.863561 3.404882 1.099281 3.745505 2.318775 4.670317 4.303709 2.071720 3.620274 5.967241 5.827169 4.235473 3.800584 3.670447 1.785900 0.000000 4.808536 2.128207 4.019533 3.394442 3.798074 5.400085 4.501080 4.238810 6.154737 5.773734 2.716877 1.106428 4.728649 2.981170 6.081898 4.595032 3.735738 5.233253 7.231718 6.647982 3.690678 3.183157 2.445531 1.797902 1.790825 0.000000 0.990707 4.760522 4.122476 4.949602 2.685132 5.030135 6.330371 2.022357 6.392723 6.946180 6.071299 4.252960 2.958075 2.540379 4.883105 7.084682 2.439986 2.876611 7.167391 8.037142 6.589164 6.830172 6.090894 5.142074 3.402347 4.248404 0.000000 C10H15NO 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,9,10,6,7,5,8,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:27ONC3C3CC3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s4;s1s5;s6;s7s9;s2;s2;s5;s5;s6;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0957648 0.7303512 0.4680510 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= 5253 NPrTT= 26403 LenC2= 5013 LenP2D= 17329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.55D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.095935770605 -519.162770332028 -0.066834561424 -519.297784191146 -0.135013859118 -519.306288731753 -0.008504540607 -519.313561075731 -0.007272343978 -519.314468494477 -0.000907418746 -519.314477735807 -0.000009241330 -519.314480358587 -0.000002622781 -519.314464889635 0.000015468952 -519.314464966619 -0.000000076983 -519.314465035769 -0.000000069150 -519.314465069202 -0.000000033432 -519.314465071632 -0.000000002430 -519.314465071684 -0.000000000053 -519.314465071713 -0.000000000029 -519.314465071700 0.000000000013 -519.314465072 16 5.166167488420e+02 -2.601472295696e+03 8.690533402923e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862803. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.63D-15 1.19D-09 XBig12= 2.78D+02 1.12D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.63D-15 1.19D-09 XBig12= 6.10D+01 1.43D+00. 81 vectors produced by pass 2 Test12= 5.63D-15 1.19D-09 XBig12= 1.72D-01 4.73D-02. 81 vectors produced by pass 3 Test12= 5.63D-15 1.19D-09 XBig12= 2.84D-05 4.49D-04. 39 vectors produced by pass 4 Test12= 5.63D-15 1.19D-09 XBig12= 2.07D-09 5.68D-06. 3 vectors produced by pass 5 Test12= 5.63D-15 1.19D-09 XBig12= 1.37D-13 3.06D-08. 2 vectors produced by pass 6 Test12= 5.63D-15 1.19D-09 XBig12= 1.83D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 368 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.019 -4.521 146.516 7.119 -1.544 72.616 240.062 -7.537 271.275 22.337 -6.743 115.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1122.300S Tue Dec 5 16:54:45 2017 -18.75586 -14.00866 -9.94185 -9.93748 -9.92362 -9.92088 -9.90921 -9.90035 -9.89832 -9.89751 -9.89618 -9.89609 -0.92156 -0.85484 -0.76592 -0.70750 -0.67113 -0.64842 -0.64550 -0.58906 -0.56875 -0.52834 -0.51266 -0.46291 -0.44712 -0.42995 -0.42199 -0.41317 -0.39465 -0.38881 -0.37708 -0.36844 -0.35612 -0.34590 -0.34414 -0.33443 -0.32897 -0.31047 -0.30030 -0.29599 -0.26960 -0.23285 -0.22277 -0.20956 -0.16472 -0.03346 -0.02662 0.03847 0.07438 0.08380 0.08954 0.09484 0.10635 0.11470 0.12626 0.13020 0.13630 0.13953 0.15505 0.15798 0.16477 0.16789 0.17441 0.17629 0.19005 0.20140 0.20515 0.21684 0.23375 0.24312 0.24624 0.26295 0.27511 0.27929 0.28505 0.29622 0.30352 0.32057 0.32750 0.33777 0.34986 0.35382 0.35987 0.37775 0.38634 0.38921 0.39117 0.39820 0.41401 0.42139 0.43412 0.44830 0.45198 0.46242 0.47957 0.49651 0.50153 0.53836 0.55754 0.59089 0.61832 0.63071 0.63728 0.65863 0.67299 0.72075 0.73558 0.75520 0.77361 0.79356 0.83923 0.86776 0.87843 0.91990 0.92777 0.93818 0.95976 0.99580 1.01170 1.02212 1.03734 1.06594 1.08034 1.10243 1.11305 1.11986 1.12268 1.16335 1.17465 1.19920 1.23134 1.25063 1.31089 1.33619 1.38540 1.47995 1.55794 1.65673 22.31346 22.52698 22.54839 22.56915 22.58993 22.59342 22.66296 22.68206 22.70569 22.79182 31.57333 41.48453 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 O N 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 -0.432957 -0.198116 0.384870 0.223418 -0.600378 -0.380136 -0.330186 -0.327835 -0.261893 -0.253047 -0.653289 -0.655327 0.236946 0.236315 0.230753 0.235509 0.188385 0.227345 0.225592 0.222793 0.246579 0.196284 0.225260 0.211746 0.246848 0.222864 0.331657 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.101300 -0.198116 0.384870 0.223418 -0.127117 -0.149382 -0.094678 0.087896 -0.036301 -0.030254 0.014834 0.026130 0.00000 7.52962700e-01 9.15645055e-01 1.35326724e-01 1.37018614e+02 -4.52058403e+00 1.46516122e+02 7.11937441e+00 -1.54385121e+00 7.26160854e+01 -9.8547 -4.5006 -0.0005 0.0003 0.0003 4.6094 67.6651 69.4024 90.7224 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 67.6614 69.4021 90.7130 124.0680 140.8596 169.5949 221.4057 257.5009 268.9213 294.3727 310.5257 333.2791 343.4472 374.2084 454.2235 510.5333 522.8484 557.9492 604.4473 699.6522 745.3085 765.1702 804.9429 825.0491 862.5625 937.8569 944.3294 957.9953 976.2770 1008.5903 1028.6535 1047.5221 1051.5605 1085.5997 1088.1612 1129.6560 1139.0065 1156.0374 1174.8655 1197.7578 1207.9146 1260.9737 1275.9283 1295.5121 1326.5980 1333.9113 1376.0418 1377.7259 1422.6723 1431.8124 1447.4435 1460.3155 1469.0589 1474.7842 1482.9270 1489.3571 1490.9108 1504.7117 1579.8819 1607.4177 2884.3690 2898.1035 2951.6220 2992.2939 3018.1873 3021.0456 3044.5309 3081.6922 3092.3291 3111.8331 3120.7832 3126.3096 3147.3909 3161.9798 3559.2572 3.2389 3.8311 3.6482 2.5038 1.6086 1.8150 1.8396 2.7729 1.2513 1.9388 2.8513 1.8723 2.7362 2.6063 2.9875 3.8731 3.9430 3.3524 5.5841 3.9136 2.7715 1.5845 1.1569 3.7589 1.4744 1.5186 3.3807 3.1964 1.3182 1.9411 3.5951 1.5021 2.0350 1.5939 1.3644 1.4138 1.3657 1.6786 1.0769 2.0827 3.2005 1.3270 1.2740 1.4463 2.2987 1.5797 2.2277 1.7707 1.1498 1.7635 1.3844 1.0598 1.0728 1.1222 1.1423 1.4773 1.0824 1.3058 6.7156 6.0768 1.0545 1.0550 1.0699 1.0594 1.0817 1.0775 1.0992 1.0961 1.0991 1.0875 1.0940 1.0874 1.0927 1.1001 1.0661 0.0087 0.0109 0.0177 0.0227 0.0188 0.0308 0.0531 0.1083 0.0533 0.0990 0.1620 0.1225 0.1902 0.2150 0.3632 0.5948 0.6351 0.6149 1.2020 1.1287 0.9071 0.5466 0.4416 1.5076 0.6463 0.7870 1.7762 1.7284 0.7402 1.1634 2.2413 0.9711 1.3258 1.1067 0.9519 1.0630 1.0439 1.3217 0.8758 1.7604 2.7513 1.2432 1.2220 1.4302 2.3834 1.6561 2.4853 1.9802 1.3712 2.1301 1.7089 1.3316 1.3641 1.4380 1.4801 1.9307 1.4175 1.7420 9.8760 9.2509 5.1691 5.2209 5.4920 5.5889 5.8055 5.7942 6.0032 6.1329 6.1926 6.2045 6.2778 6.2621 6.3773 6.4802 7.9576 5.0058 0.3372 0.7167 4.6455 1.2659 1.5462 3.7903 6.3752 1.0156 34.4159 11.7761 103.7487 4.1172 14.3172 6.7251 6.5953 10.7040 2.8132 2.1143 1.4499 17.8952 65.0212 4.5606 1.3093 1.0442 10.6285 36.5427 103.6990 1.0533 8.2067 23.0917 14.3503 21.5274 8.3314 20.5065 40.4509 25.6914 10.9280 0.8181 15.2237 10.9244 22.1603 0.6739 1.0932 27.5571 22.3241 4.8530 24.8654 5.0897 16.1471 1.3045 13.7979 39.8541 20.1613 12.6962 19.5258 4.2441 49.4393 5.5076 31.3121 88.3715 165.6206 61.3065 33.8558 54.6971 37.7679 7.4116 29.0981 25.2285 12.4302 15.6966 8.7452 30.0189 24.3408 7.8505 8 7 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 0.04 0.18 -0.07 -0.09 -0.02 0.01 0.01 -0.05 0.01 -0.01 -0.02 0.00 0.02 -0.04 -0.02 0.04 -0.04 0.03 0.00 0.02 0.01 -0.02 -0.02 -0.06 0.05 0.00 0.04 0.03 0.03 0.03 -0.17 0.01 -0.17 0.09 -0.10 0.21 0.04 -0.01 -0.04 0.06 -0.03 0.01 0.06 -0.07 0.03 -0.02 0.06 -0.01 0.02 -0.12 -0.01 -0.15 -0.03 -0.15 0.08 0.01 0.07 0.04 0.06 0.04 -0.27 0.00 -0.23 -0.06 0.06 -0.28 -0.25 -0.01 -0.15 0.22 -0.24 0.16 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