Gaussian 09 GINC-KIMIK2033 CBGUSER 000278370 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:13,15,10,9,14,5,6,12,7,4,11,8,3,2,1/E:(6,7)/CRV:3.3,8.2,9.3,11.3,13.1,14.1/rA:32OO1N1CCCC3CCC3C3C2CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s7;s8;s7;s1s2s8;s3s8;s9;s1;s14;s4;s5;s5;s6;s6;s9;s9;s10;s10;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31570.inp" -scrdir="/scratch/" chk=000278370.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 000278370 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 0 0 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 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 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 13 13 13 14 14 14 15 15 15 11 14 11 12 5 6 7 16 6 17 18 19 20 8 10 9 11 12 13 21 22 23 24 25 26 27 15 28 29 30 31 32 1.3696 1.4676 1.2061 1.1541 1.5243 1.5234 1.4885 1.101 1.5107 1.0882 1.0877 1.0885 1.093 1.5343 1.3337 1.5529 1.5445 1.4704 1.5231 1.1088 1.112 1.0814 1.0824 1.0973 1.0983 1.0974 1.513 1.1046 1.1054 1.097 1.0974 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 6 6 7 4 4 6 6 17 4 4 5 5 19 4 4 8 7 7 7 9 9 11 8 8 8 13 13 21 7 7 23 1 1 2 9 9 9 25 25 26 1 1 1 15 15 28 14 14 14 30 30 31 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 7 16 7 16 16 17 18 17 18 18 19 20 19 20 20 8 10 10 9 11 12 11 12 12 13 21 22 21 22 22 23 24 24 2 8 8 25 26 27 26 27 27 15 28 29 28 29 29 30 31 32 31 32 32 117.6855 120.4372 117.784 120.3818 117.8882 111.8271 119.5591 119.1013 119.3681 119.8756 110.6498 119.1655 119.396 120.1902 119.8807 110.1675 116.1368 122.2801 121.5818 111.5194 105.8214 111.1984 111.9137 108.139 108.2244 113.1841 108.6708 108.6381 110.3223 109.3489 106.4412 124.217 122.6731 113.1087 122.7007 109.7735 127.4783 110.797 111.5475 112.5391 107.0874 106.9323 107.6605 109.8425 108.4871 100.4585 112.7771 113.4551 111.03 111.4305 111.7928 111.2434 107.6811 107.2284 107.229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 12 12 8 8 5 5 -1 -2 181.1111 estimate D2E/DX2|estimate D2E/DX2 178.6834 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 14 14 11 11 11 7 7 16 16 7 7 16 16 5 5 6 6 16 16 17 17 18 18 4 4 4 10 10 10 4 4 8 8 7 7 7 11 11 11 12 12 12 7 7 9 9 12 12 8 8 8 21 21 21 22 22 22 1 1 1 28 28 28 29 29 29 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 11 11 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 2 8 15 28 29 17 18 17 18 19 20 19 20 8 10 8 10 8 10 19 20 19 20 9 11 12 9 11 12 23 24 23 24 13 21 22 13 21 22 13 21 22 1 2 1 2 1 2 25 26 27 25 26 27 25 26 27 30 31 32 30 31 32 30 31 32 -1.3307 -178.994 -77.2687 46.4165 162.9354 0.544 -140.6871 143.3899 2.1589 140.2167 0.079 -2.7118 -142.8495 -131.4221 48.1776 -61.2548 118.3449 83.7192 -96.6811 -142.2054 0.3837 -0.025 142.5641 -137.9754 100.1064 -17.1872 42.4219 -79.4963 163.2101 -179.5776 -0.0088 0.0005 179.5693 178.9459 56.0225 -59.398 -62.7266 174.35 58.9295 56.385 -66.5384 178.0411 91.0662 -86.4559 -30.5986 151.8793 -149.6597 32.8182 178.9396 59.7372 -61.3954 -59.0561 -178.2586 60.6089 57.6835 -61.519 177.3485 -172.2784 -51.726 68.1202 66.5812 -172.8665 -53.0203 -60.7518 59.8005 179.6467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 192 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= 7750 NPrTT= 39147 LenC2= 7325 LenP2D= 24551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.12D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00337 0.00422 0.00471 0.00574 0.00665 0.00764 0.01340 0.01871 0.02073 0.02359 0.02752 0.02915 0.02940 0.03035 0.03105 0.03613 0.03680 0.04348 0.04816 0.05126 0.05479 0.05566 0.05632 0.05706 0.05756 0.05864 0.06400 0.07219 0.07537 0.08202 0.08673 0.09717 0.10317 0.10574 0.11745 0.12298 0.13766 0.14640 0.15147 0.15923 0.15996 0.16000 0.16004 0.16017 0.16026 0.16090 0.16117 0.16875 0.18991 0.20442 0.22050 0.22324 0.24517 0.25057 0.25397 0.26179 0.26663 0.26972 0.27470 0.27678 0.29032 0.30053 0.30651 0.31107 0.31695 0.32432 0.32726 0.33095 0.33193 0.33540 0.33577 0.33963 0.33976 0.34008 0.34044 0.34063 0.34365 0.34892 0.35008 0.35061 0.35385 0.35719 0.35788 0.36415 0.37647 0.51467 0.58965 0.94284 1.27053 RFO step: Lambda=-6.73056214D-08. 1 2 0.00077241 0.00000030 0.00000016 0.00000003 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 2.62666 2.83661 2.36016 2.25192 2.89499 2.92454 2.83094 2.07399 2.90159 2.06726 2.06668 2.06582 2.06630 2.97258 2.56750 2.96873 2.94189 2.80096 2.91207 2.09061 2.08263 2.06863 2.06814 2.08768 2.08770 2.08715 2.89179 2.08617 2.08158 2.08961 2.08572 2.08344 2.02920 2.13548 2.02172 2.09564 1.98767 1.99236 2.07000 2.05299 2.04953 2.06487 1.99216 2.04906 2.04560 2.07882 2.05854 2.00125 2.03388 2.15924 2.08979 1.93700 1.85435 1.93249 1.97271 1.88952 1.87726 1.99882 1.86803 1.87522 1.92283 1.92091 1.87305 2.14019 2.10170 2.04128 2.16318 1.93522 2.18344 1.91782 1.94361 1.94905 1.87900 1.88085 1.89104 1.93199 1.89089 1.80266 1.94555 1.96010 1.92661 1.91124 1.93707 1.93482 1.88727 1.88717 1.90496 3.17846 3.08831 0.01002 -3.07834 -1.48070 0.65751 2.70107 0.02383 -2.49316 2.60102 0.08403 2.41591 -0.07383 -0.03925 -2.52898 -2.70835 0.40783 -1.46437 1.65181 0.98907 -2.17794 -2.52087 0.03989 -0.01785 2.54292 -2.19194 1.94031 -0.09302 0.97399 -1.17694 3.07291 -3.08403 0.05135 0.03138 -3.11642 3.10674 0.97011 -1.03696 -1.09518 3.05137 1.04431 0.98249 -1.15414 3.12198 1.55064 -1.53698 -0.57772 2.61785 -2.66247 0.53310 -3.11996 1.08284 -1.03381 -1.01336 -3.09375 1.07278 1.04869 -1.03170 3.13484 -3.05401 -0.97169 1.14837 1.12316 -3.07771 -0.95764 -1.04924 1.03308 -3.13004 -0.00003 -0.00004 -0.00001 -0.00002 -0.00002 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-0.00011 0.00038 0.00041 0.00039 -0.00028 -0.00021 -0.00013 -0.00006 -0.00007 -0.00001 0.00004 0.00011 -0.00037 -0.00041 -0.00046 -0.00049 -0.00055 -0.00058 0.00021 0.00023 0.00015 0.00017 0.00104 0.00099 0.00098 0.00107 0.00102 0.00101 0.00011 0.00025 0.00008 0.00021 0.00000 -0.00001 0.00004 0.00009 0.00007 0.00013 0.00010 0.00008 0.00013 -0.00016 -0.00011 -0.00011 -0.00006 -0.00016 -0.00011 -0.00005 -0.00004 -0.00005 -0.00002 -0.00002 -0.00002 -0.00007 -0.00006 -0.00007 0.00014 0.00014 0.00012 0.00010 0.00010 0.00008 0.00013 0.00013 0.00011 -0.00003 -0.00008 0.00002 0.00000 -0.00004 -0.00007 0.00012 0.00000 0.00011 -0.00002 0.00004 0.00000 0.00005 -0.00002 0.00002 0.00009 -0.00009 0.00004 0.00001 0.00001 0.00002 0.00005 0.00005 0.00002 0.00004 0.00004 0.00003 0.00001 -0.00002 -0.00001 0.00003 0.00004 -0.00016 -0.00010 0.00002 -0.00015 0.00026 -0.00002 0.00013 -0.00029 0.00027 -0.00024 0.00010 0.00004 -0.00009 0.00005 -0.00009 0.00006 0.00007 -0.00008 0.00002 -0.00030 0.00044 0.00018 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-0.00046 -0.00024 -0.00027 -0.00005 -0.00018 -0.00016 -0.00020 -0.00022 -0.00019 -0.00023 -0.00019 -0.00017 -0.00021 0.00046 0.00044 0.00043 0.00050 0.00048 0.00047 0.00040 0.00038 0.00036 2.62664 2.83650 2.36016 2.25190 2.89496 2.92448 2.83110 2.07398 2.90165 2.06724 2.06673 2.06583 2.06636 2.97253 2.56755 2.96888 2.94178 2.80099 2.91209 2.09062 2.08264 2.06869 2.06819 2.08769 2.08775 2.08720 2.89183 2.08620 2.08155 2.08961 2.08576 2.08347 2.02901 2.13538 2.02183 2.09536 1.98798 1.99232 2.07028 2.05261 2.04994 2.06455 1.99217 2.04918 2.04542 2.07893 2.05844 2.00129 2.03391 2.15926 2.08974 1.93657 1.85490 1.93264 1.97255 1.88946 1.87722 1.99881 1.86803 1.87512 1.92277 1.92110 1.87300 2.14007 2.10176 2.04134 2.16317 1.93516 2.18350 1.91781 1.94367 1.94906 1.87895 1.88083 1.89103 1.93212 1.89079 1.80254 1.94555 1.96011 1.92667 1.91133 1.93703 1.93486 1.88724 1.88714 1.90495 3.17770 3.08825 0.00974 -3.07841 -1.47988 0.65835 2.70188 0.02318 -2.49367 2.60031 0.08346 2.41584 -0.07387 -0.03932 -2.52903 -2.70869 0.40777 -1.46483 1.65162 0.98874 -2.17799 -2.52062 0.04023 -0.01742 2.54344 -2.19122 1.94112 -0.09256 0.97445 -1.17639 3.07311 -3.08408 0.05154 0.03162 -3.11595 3.10617 0.96961 -1.03736 -1.09545 3.05117 1.04420 0.98204 -1.15452 3.12170 1.54993 -1.53747 -0.57818 2.61761 -2.66274 0.53305 -3.12014 1.08268 -1.03401 -1.01358 -3.09394 1.07255 1.04850 -1.03186 3.13463 -3.05355 -0.97124 1.14880 1.12366 -3.07722 -0.95718 -1.04884 1.03346 -3.12968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000013 0.002694 0.000772 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.270417e-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 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 13 13 13 14 14 14 15 15 15 11 14 11 12 5 6 7 16 6 17 18 19 20 8 10 9 11 12 13 21 22 23 24 25 26 27 15 28 29 30 31 32 1.39 1.5011 1.2489 1.1917 1.532 1.5476 1.4981 1.0975 1.5355 1.0939 1.0936 1.0932 1.0934 1.573 1.3587 1.571 1.5568 1.4822 1.541 1.1063 1.1021 1.0947 1.0944 1.1048 1.1048 1.1045 1.5303 1.104 1.1015 1.1058 1.1037 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 5 6 6 7 4 4 6 6 17 4 4 5 5 19 4 4 8 7 7 7 9 9 11 8 8 8 13 13 21 7 7 23 1 1 2 9 9 9 25 25 26 1 1 1 15 15 28 14 14 14 30 30 31 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 7 16 7 16 16 17 18 17 18 18 19 20 19 20 20 8 10 10 9 11 12 11 12 12 13 21 22 21 22 22 23 24 24 2 8 8 25 26 27 26 27 27 15 28 29 28 29 29 30 31 32 31 32 32 116.2644 122.3541 115.8358 120.0711 113.8849 114.1537 118.6021 117.6276 117.4294 118.3081 114.1423 117.4027 117.2044 119.1078 117.9459 114.6631 116.5326 123.7155 119.736 110.9817 106.2464 110.7233 113.028 108.2615 107.559 114.5237 107.0299 107.4422 110.17 110.0602 107.3176 122.624 120.4183 116.9568 123.941 110.8799 125.1022 109.8828 111.3607 111.6722 107.6588 107.7645 108.3488 110.6949 108.34 103.2846 111.4716 112.3053 110.3864 109.5061 110.9861 110.8569 108.1329 108.1271 109.1462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 12 8 5 -1 182.1125 -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 14 14 11 11 11 7 7 16 16 7 7 16 16 5 5 6 6 16 16 17 17 18 18 4 4 4 10 10 10 4 4 8 8 7 7 7 11 11 11 12 12 12 7 7 9 9 12 12 8 8 8 21 21 21 22 22 22 1 1 1 28 28 28 29 29 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 11 11 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 2 8 15 28 29 17 18 17 18 19 20 19 20 8 10 8 10 8 10 19 20 19 20 9 11 12 9 11 12 23 24 23 24 13 21 22 13 21 22 13 21 22 1 2 1 2 1 2 25 26 27 25 26 27 25 26 27 30 31 32 30 31 32 30 31 0.5743 -176.3761 -84.8378 37.6726 154.7599 1.3656 -142.8475 149.0277 4.8146 138.4212 -4.23 -2.2488 -144.9 -155.1769 23.3672 -83.9024 94.6416 56.6693 -124.7867 -144.4355 2.2858 -1.0228 145.6985 -125.589 111.1716 -5.3298 55.8057 -67.4337 176.0649 -176.7018 2.9423 1.7981 -178.5579 178.003 55.5831 -59.4133 -62.7493 174.8308 59.8344 56.2926 -66.1273 178.8763 88.8451 -88.0624 -33.1008 149.9917 -152.5482 30.5443 -178.7607 62.0422 -59.2331 -58.0615 -177.2586 61.466 60.0853 -59.1118 179.6129 -174.9819 -55.6735 65.797 64.3521 -176.3395 -54.869 -60.1172 59.1912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:13,15,10,9,14,5,6,12,7,4,11,8,3,2,1/E:(6,7)/CRV:3.3,8.2,9.3,11.3,13.1,14.1/rA:32OO1N1CCCC3CCC3C3C2CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s7;s8;s7;s1s2s8;s3s8;s9;s1;s14;s4;s5;s5;s6;s6;s9;s9;s10;s10;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261683 0.000000 4.632497 3.586099 0.000000 4.366522 3.699021 3.385491 0.000000 5.110121 4.248611 4.659780 1.524293 0.000000 4.689473 3.297141 3.487321 1.523393 1.510740 0.000000 3.130071 3.192647 3.490889 1.488492 2.614937 2.613430 0.000000 2.385908 2.471305 2.624306 2.565514 3.826658 3.239856 1.534318 0.000000 2.689766 3.686719 3.426291 3.788957 5.125068 4.724619 2.552141 1.552855 0.000000 3.292408 4.015376 4.768875 2.472836 3.140208 3.637863 1.333729 2.505273 2.967850 0.000000 1.369554 1.206116 3.446026 3.392471 4.218121 3.516560 2.456008 1.544547 2.566561 3.150702 0.000000 3.578882 2.849226 1.154147 2.751839 4.100213 3.104422 2.479496 1.470428 2.448519 3.714220 2.443018 0.000000 3.129298 4.037566 3.605419 5.024678 6.377732 5.715074 3.920008 2.567743 1.523067 4.444412 3.101903 2.925750 0.000000 1.467622 2.718120 5.774152 5.515838 5.995119 5.562275 4.412331 3.768834 4.118657 4.472740 2.428446 4.814158 4.299750 0.000000 2.439330 3.142186 5.932914 6.459315 7.068360 6.370672 5.428277 4.434932 4.657177 5.710009 3.096227 5.160174 4.329655 1.512952 0.000000 5.154106 4.554802 3.290472 1.101020 2.258392 2.258775 2.155582 3.042716 4.006617 3.065484 4.176414 2.901566 5.205907 6.410161 7.271949 0.000000 4.880030 4.251228 5.393019 2.268073 1.088181 2.253648 2.835271 4.099708 5.341818 2.980712 4.211876 4.677432 6.629155 5.593210 6.802551 3.154724 0.000000 6.179536 5.294520 5.311803 2.262548 1.087654 2.258828 3.509784 4.768580 5.995229 3.935590 5.281514 4.899592 7.275455 7.077111 8.154435 2.566874 1.789389 0.000000 5.575087 3.959021 3.432529 2.263133 2.262974 1.088500 3.507934 3.949787 5.398837 4.614228 4.307071 3.414909 6.255497 6.439105 7.095242 2.569359 3.148334 2.599897 0.000000 4.091045 2.403946 3.565354 2.269361 2.263251 1.093012 2.832213 3.112868 4.663083 3.828256 2.904663 3.094674 5.493050 4.764751 5.494972 3.156138 2.588946 3.154636 1.788819 0.000000 3.740690 4.575769 3.538581 3.793532 5.220500 4.953203 2.751183 2.177921 1.108844 3.114932 3.510617 2.735577 2.173095 5.188456 5.765732 3.716971 5.565458 5.944138 5.536020 5.126198 0.000000 2.390777 3.993885 4.462294 4.213228 5.368690 5.204255 2.778917 2.179801 1.111974 2.688356 2.789030 3.406425 2.162976 3.737550 4.485139 4.568730 5.374428 6.265603 6.021198 5.086258 1.778757 0.000000 2.928058 4.255915 5.283649 3.481891 4.178711 4.575850 2.137801 2.776229 2.762345 1.081359 3.232678 4.164631 4.146729 4.062807 5.316222 4.038904 3.905700 5.000664 5.566174 4.603548 3.042820 2.098030 0.000000 4.246909 4.835857 5.565662 2.735136 2.966526 3.888104 2.123452 3.511038 4.007657 1.082387 4.105867 4.588768 5.504596 5.289850 6.617036 3.259074 2.665191 3.551398 4.845929 4.233735 4.009639 3.692829 1.805449 0.000000 3.863709 5.073240 4.552265 5.891752 7.264441 6.711764 4.718753 3.519772 2.170413 5.038544 4.085667 3.933693 1.097332 4.947927 4.934947 5.991437 7.486356 8.130511 7.266230 6.538720 2.513247 2.491138 4.579819 6.057318 0.000000 2.607198 3.587665 4.008275 5.399282 6.612963 5.872918 4.260748 2.837538 2.180503 4.760547 2.777956 3.301005 1.098260 3.510233 3.309891 5.766680 6.749288 7.591496 6.458829 5.448201 3.096977 2.527527 4.393448 5.841730 1.765937 0.000000 3.894699 4.249927 2.976593 5.114743 6.530052 5.688857 4.274036 2.864920 2.192082 5.040088 3.524332 2.636841 1.097356 5.035152 4.907100 5.154251 6.937313 7.366149 6.046845 5.520446 2.548992 3.098122 4.934688 6.074676 1.763443 1.772459 0.000000 2.098137 2.522472 5.957592 5.340242 5.553221 5.158087 4.450165 4.060311 4.745609 4.543286 2.615261 5.034505 5.105379 1.104608 2.191620 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4.445609 4.655872 4.438564 3.276247 5.661976 5.003292 1.101523 2.198773 6.976642 6.536158 7.978009 7.413253 5.827725 5.660917 4.035223 3.631038 5.187105 5.543674 4.284156 5.842214 1.810878 0.000000 3.446586 4.132505 7.170379 7.654550 8.510918 7.726556 6.502506 5.617186 5.903019 6.490845 4.193835 6.378557 5.645960 2.166676 1.105772 8.318593 8.333665 9.585056 8.384021 6.925037 7.007870 5.630554 5.845133 7.356055 6.245163 4.619222 6.215093 2.553698 2.537251 0.000000 2.726499 3.988977 6.331159 7.100822 8.184867 7.498366 5.825570 4.718763 4.600381 5.872671 3.611589 5.513658 4.111470 2.183966 1.103718 7.602427 8.121319 9.211223 8.156891 6.902353 5.688059 4.341085 5.154340 6.858777 4.568091 3.054056 4.773482 3.107679 2.552910 1.789020 0.000000 2.804558 2.838880 5.531833 6.543750 7.569084 6.610794 5.530039 4.402059 4.829231 5.868325 3.037085 4.873308 4.446517 2.181421 1.102506 7.067000 7.607460 8.591951 7.128122 5.914565 5.910750 4.874257 5.430424 6.837651 5.227598 3.458121 4.790811 2.512598 3.111179 1.787975 1.797754 0.000000 0.8224260 0.4311722 0.3805794 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= 181 181 181 181 181 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 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= 7750 NPrTT= 39147 LenC2= 7260 LenP2D= 24225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.31D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.346298153869 -671.322603970987 0.023694182882 -671.545732053360 -0.223128082373 -671.616805926265 -0.071073872905 -671.692163364276 -0.075357438012 -671.696232021231 -0.004068656955 -671.696649149895 -0.000417128664 -671.696784196309 -0.000135046414 -671.696794637201 -0.000010440893 -671.696796555800 -0.000001918599 -671.696684001228 0.000112554572 -671.696684433400 -0.000000432172 -671.696684256249 0.000000177151 -671.696684475654 -0.000000219405 -671.696684486649 -0.000000010994 -671.696684487077 -0.000000000428 -671.696684487192 -0.000000000115 -671.696684487175 0.000000000017 -671.696684487188 -0.000000000013 -671.696684487 19 6.691340375324e+02 -3.641239601829e+03 1.262297885251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12557475e+00 -9.08176121e-01 -1.32120377e+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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003249510 0.004353089 -0.018200883 -0.004882359 -0.015762639 0.065974263 -0.040593036 0.053923521 0.051733378 -0.005292323 0.001897244 -0.005233291 -0.008352273 -0.012345103 -0.005768818 0.003387461 0.004635902 0.017371615 -0.008452800 0.003921697 0.012135927 0.003332599 0.006708234 -0.003756883 0.002541245 -0.001336817 -0.011934433 0.007413314 -0.011501004 -0.018384808 0.001342732 0.015079691 -0.049227764 0.036148831 -0.050408438 -0.046601742 0.004762736 0.006773341 0.000480520 0.003306014 -0.008124289 -0.007450109 0.004157002 0.005602348 0.009479962 -0.001009145 -0.002020044 0.004889869 0.006893715 -0.000580997 -0.001481676 -0.006258422 0.002400879 0.001774863 -0.006337821 0.001797683 -0.000736241 0.002117860 -0.001779082 -0.003832513 -0.000193534 -0.000978872 0.002552247 -0.003392955 0.003304126 0.005079162 0.009032550 0.004210746 -0.003568265 -0.008672589 -0.006294709 0.001675730 0.001386838 0.002027328 -0.004543894 0.003266984 -0.001831499 0.001694198 -0.003453639 0.002338547 0.002876745 0.002567351 -0.000496047 0.000696772 0.004259744 -0.002782045 0.005750719 0.004357638 -0.003627767 0.000371779 0.001212472 0.002140656 -0.004930620 -0.001346681 -0.001245679 0.001114192 0.065974263 0.015659275 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -671.711222540290 -671.711239026579 -0.000016486289 -671.711238312089 0.000000714490 -671.711239163454 -0.000000851365 -671.711239201686 -0.000000038232 -671.711239206221 -0.000000004535 -671.711239208521 -0.000000002300 -671.711239208560 -0.000000000039 -671.711239208557 0.000000000003 -671.711239209 9 6.682948426133e+02 -3.594555870822e+03 1.239493743743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 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 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 -18.820188 -18.773050 -14.012934 -10.045260 -9.976732 -9.969043 -9.946673 -9.939252 -9.918083 -9.916583 -9.904348 -9.903288 -9.902145 -9.901938 -9.889952 -1.022270 -0.944865 -0.838402 -0.796394 -0.768190 -0.710512 -0.696451 -0.658454 -0.608547 -0.577337 -0.560523 -0.539139 -0.524236 -0.496933 -0.479386 -0.461039 -0.430573 -0.429538 -0.428072 -0.413786 -0.403001 -0.394915 -0.384331 -0.368909 -0.360818 -0.353250 -0.343919 -0.337636 -0.327459 -0.323565 -0.318452 -0.309972 -0.307541 -0.297405 -0.289546 -0.286014 -0.278220 -0.269321 -0.261348 -0.243817 -0.221871 -0.066312 -0.039267 -0.011026 -0.009868 0.039867 0.072663 0.074681 0.082701 0.087248 0.094339 0.101562 0.106371 0.111487 0.115557 0.122215 0.131213 0.136644 0.145206 0.146044 0.157185 0.160874 0.164889 0.169921 0.180057 0.184511 0.190721 0.196632 0.205056 0.213531 0.217837 0.229292 0.234373 0.242834 0.250468 0.252385 0.259800 0.269921 0.270978 0.276643 0.285561 0.292769 0.296331 0.306937 0.315240 0.321648 0.336908 0.343819 0.354398 0.361164 0.371047 0.379120 0.386360 0.395869 0.407816 0.412594 0.426389 0.438170 0.445906 0.454243 0.458527 0.472601 0.508093 0.510634 0.513715 0.524943 0.551049 0.566656 0.577967 0.594061 0.606135 0.646120 0.652985 0.687502 0.708760 0.730843 0.759114 0.767999 0.804954 0.814021 0.830082 0.865047 0.878471 0.880164 0.919053 0.928925 0.932222 0.955216 0.961850 0.991116 1.008077 1.040025 1.056659 1.067751 1.077274 1.093751 1.102346 1.105762 1.117722 1.135683 1.144472 1.172473 1.208173 1.218805 1.225067 1.252893 1.271377 1.286278 1.329471 1.373238 1.411808 1.424187 1.701737 1.775505 22.350622 22.475739 22.484770 22.539020 22.565199 22.580025 22.604151 22.625141 22.646575 22.655033 22.693845 22.713634 31.506287 41.505600 41.563511 29.115448 29.116452 22.047563 15.956249 15.956808 15.959654 15.947351 15.955901 15.956720 15.957634 15.957350 15.956742 15.954661 15.957667 15.956835 2.483927 2.813949 2.140881 1.517701 1.513970 1.549296 1.496366 1.534077 1.590665 1.402447 1.395806 1.332888 1.588047 1.413071 1.411995 1.028746 1.250002 1.163898 1.758987 1.299139 1.338687 1.423956 1.356048 1.339228 1.227612 1.282419 1.271052 1.487470 1.196344 1.144516 1.175678 1.455984 1.476366 1.828039 1.563213 1.460136 1.387586 2.289627 1.372581 2.137421 1.494567 2.095526 1.700147 1.820223 1.905357 2.113690 1.267042 1.277104 1.217848 1.233661 1.237546 1.248788 1.391102 1.148247 1.323340 1.389724 1.229148 1.220162 1.139997 1.234003 1.161839 1.353466 1.077232 1.034981 1.196797 1.246266 1.158255 1.783994 1.353933 1.419416 1.280299 1.389065 1.361105 1.219215 1.536526 1.159247 1.321432 1.448872 1.546964 1.717947 1.905281 1.367496 1.515530 1.645491 1.327517 1.527021 1.645695 1.649622 1.458140 2.307279 1.832889 1.956563 1.896896 1.946744 2.379255 2.493004 2.034887 2.304101 2.131544 2.365471 1.686906 2.007899 1.889722 2.491195 1.635114 2.073124 2.898668 2.018424 2.000051 1.968351 1.970681 2.056021 1.945923 1.978878 2.026392 2.199763 2.446360 2.681685 2.776934 3.446838 2.807274 2.669493 3.117817 3.218925 2.828284 3.007453 2.999926 2.972062 3.128817 2.959591 2.930920 2.837591 2.869430 2.594080 2.595365 2.764591 2.811445 2.595423 2.747590 2.733508 2.652621 2.812056 2.718787 2.790719 2.785234 2.817788 2.729836 2.810947 3.125930 3.426991 3.703836 3.053713 5.076290 5.430493 57.408744 57.406057 57.411750 57.405222 57.404989 57.403838 57.381305 57.381411 57.396181 57.387957 57.403003 57.387765 80.059442 105.848142 105.838229 6.682948426133D+02 PT3066.300S 2018-03-25T13:49:18.000+02:00 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.265499 -0.186430 0.013370 -0.298350 -0.528102 -0.492986 0.549191 0.080481 -0.396336 -0.788748 0.192647 -0.241129 -0.738434 -0.262143 -0.683998 0.264634 0.225799 0.236212 0.249250 0.273597 0.224276 0.227817 0.229580 0.244430 0.222594 0.228535 0.250299 0.231288 0.221490 0.227695 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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 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13240 0.85927 0.94856 0.90969 1.02238 1.20441 1.18864 0.21247 0.41711 0.38195 1.13254 0.85912 0.97754 0.85505 1.26260 1.06024 1.05272 0.42685 0.36895 0.21318 1.16044 0.82960 0.95191 0.76203 0.87643 0.92132 0.91149 0.20467 0.20464 0.19418 1.17420 0.81421 0.72795 0.58010 0.88943 0.89120 0.88215 0.12260 0.09826 0.11695 1.17422 0.81437 0.73060 0.61497 0.92332 0.87369 0.88238 0.21646 0.13710 0.15037 1.17427 0.81436 0.73767 0.59490 0.93631 0.88773 0.83852 0.23083 0.18168 0.08020 1.17450 0.81383 0.75754 0.40574 0.85461 0.83892 0.84624 -0.17428 -0.06736 0.02703 1.17434 0.81374 0.72673 0.64562 0.86147 0.86988 0.87242 -0.01157 -0.01000 -0.01106 1.17432 0.81417 0.72663 0.64870 0.92077 0.88040 0.84737 0.14691 0.09014 0.14055 1.17437 0.81415 0.74342 0.68136 0.91895 0.87743 0.83511 0.29394 0.21577 0.21305 1.17464 0.81383 0.80137 0.29117 0.82605 0.75970 0.84374 0.05649 0.17306 0.05745 1.17463 0.81358 0.78255 0.36129 0.81907 0.84375 0.84506 0.21462 0.19125 0.17661 1.17422 0.81434 0.72179 0.71048 0.90699 0.88283 0.92502 0.19426 0.16457 0.21817 1.17446 0.81418 0.75201 0.60891 0.74702 0.87952 0.94317 0.05736 0.12188 0.16472 1.17422 0.81440 0.72756 0.67770 0.89689 0.89589 0.92771 0.16933 0.16777 0.21162 0.51351 0.22313 0.51329 0.26239 0.51342 0.24888 0.51291 0.23244 0.51151 0.23718 0.51177 0.26631 0.51259 0.25118 0.51164 0.25111 0.51189 0.25448 0.50992 0.27095 0.51046 0.26346 0.50922 0.24500 0.51025 0.25141 0.51593 0.25939 0.50648 0.27173 0.50844 0.26608 0.50777 0.23576 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.276879 -0.208795 -0.016715 -0.297043 -0.517476 -0.476475 0.523221 0.068419 -0.389965 -0.767562 0.202493 -0.222389 -0.712651 -0.263223 -0.663092 0.263358 0.224315 0.237701 0.254655 0.251316 0.221920 0.236237 0.237251 0.233625 0.219131 0.226083 0.245776 0.238335 0.224681 0.221795 0.225481 0.256472 0.00000 1.04536012e+00 -9.62293687e-01 -1.37927250e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6570 -2.4459 -3.5058 5.0332 -77.0983 -91.6593 -96.9777 2.3221 1.4828 -4.1983 11.4801 -3.0809 -8.3993 2.3221 1.4828 -4.1983 -3.5893 8.9437 -2.5102 2.7492 -13.7931 6.8038 -9.8127 3.5954 -16.0029 5.9710 -2326.4058 -1261.7920 -740.6799 -211.8106 37.5327 -157.3240 22.1595 -0.0456 23.8708 -641.4407 -564.3243 -330.4571 2.5355 36.5165 -47.8354 0 -671.7112392 8.256E-9 2.488E-5 8.5351991,-2.2905565,-6.2446426,1.726403,1.1024464,-3.1213067 C01 [X(C12H17N1O2)] 1.0453601 -0.9622937 -1.3792725 @ -0.000009621 -0.000016914 -0.000007316 0.000001995 -0.000000952 -0.000014293 -0.000005048 -0.000027171 -0.000014375 -0.000079498 -0.000015969 0.000047557 0.000062605 -0.000053167 -0.000033311 -0.000013749 0.000033905 0.000024714 0.000041128 0.000043240 -0.000036385 -0.000026874 -0.000110474 0.000067519 0.000013768 0.000007292 -0.000026638 -0.000016209 -0.000014560 0.000007156 0.000043606 0.000038086 0.000016815 0.000028549 0.000059833 0.000007220 -0.000019372 -0.000011071 -0.000007321 -0.000008775 0.000011776 -0.000012159 0.000001671 -0.000027994 -0.000014141 0.000003938 0.000000850 -0.000009280 -0.000010966 -0.000002041 0.000002291 -0.000010396 0.000027694 0.000018798 0.000003583 0.000002173 0.000011456 0.000021931 -0.000005522 0.000000387 -0.000005262 -0.000000402 -0.000006728 -0.000009478 -0.000010779 -0.000004473 0.000020337 0.000001839 -0.000002787 -0.000007665 -0.000015693 -0.000007801 -0.000001915 0.000002137 -0.000010351 0.000011264 0.000003292 -0.000001682 -0.000009782 0.000012403 0.000001668 -0.000012986 0.000007635 0.000004868 -0.000011848 0.000012362 -0.000002700 0.000004143 0.000017505 0.000000182 -0.000000474 0.000015308 -0.000011262 0.000001400 0.000015377 0.000012370 190.13389999999993 AuxInfo=1/0/N:13,15,10,9,14,5,6,12,7,4,11,8,3,2,1/E:(6,7)/CRV:3.3,8.2,9.3,11.3,13.1,14.1/rA:32OO1N1CCCC3CCC3C3C2CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s7;s8;s7;s1s2s8;s3s8;s9;s1;s14;s4;s5;s5;s6;s6;s9;s9;s10;s10;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000278370 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:13,15,10,9,14,5,6,12,7,4,11,8,3,2,1/E:(6,7)/CRV:3.3,8.2,9.3,11.3,13.1,14.1/rA:32OO1N1CCCC3CCC3C3C2CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s7;s8;s7;s1s2s8;s3s8;s9;s1;s14;s4;s5;s5;s6;s6;s9;s9;s10;s10;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32351.inp" -scrdir="/scratch/" chk=000278370-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 000278370 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 0 0 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 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| 0.000194 0.000058 0.082978 0.030482 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.375959e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1015.0560521424 184 428 184 56 56 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 0 190.13389999999993 AuxInfo=1/0/N:13,15,10,9,14,5,6,12,7,4,11,8,3,2,1/E:(6,7)/CRV:3.3,8.2,9.3,11.3,13.1,14.1/rA:32OO1N1CCCC3CCC3C3C2CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s7;s8;s7;s1s2s8;s3s8;s9;s1;s14;s4;s5;s5;s6;s6;s9;s9;s10;s10;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330322 0.000000 4.721569 3.581318 0.000000 4.510436 3.914086 3.424384 0.000000 5.520065 4.858079 4.800760 1.531965 0.000000 5.024504 3.784047 3.822465 1.547601 1.535456 0.000000 3.177985 3.254520 3.562348 1.498068 2.654704 2.638687 0.000000 2.428584 2.493898 2.672592 2.612262 4.010658 3.497391 1.573019 0.000000 2.782527 3.747291 3.467125 3.755363 5.158596 4.922109 2.590770 1.570985 0.000000 3.191544 3.950922 4.880180 2.519866 3.115176 3.533099 1.358665 2.537812 3.080794 0.000000 1.389967 1.248941 3.494104 3.556344 4.674871 3.918135 2.503630 1.556778 2.608631 3.077004 0.000000 3.631450 2.822031 1.191664 2.769985 4.240786 3.400404 2.514233 1.482204 2.474718 3.775932 2.452092 0.000000 3.266445 4.133902 3.662971 5.042158 6.512336 6.043846 3.991583 2.617700 1.541001 4.555499 3.182591 2.985379 0.000000 1.501070 2.768974 5.865852 5.687082 6.501285 5.907745 4.460061 3.826618 4.255816 4.336228 2.455968 4.871676 4.502461 0.000000 2.493682 3.316117 6.155649 6.739167 7.705427 6.929652 5.561674 4.574424 4.821297 5.644428 3.215768 5.338455 4.561254 1.530269 0.000000 5.143003 4.520374 3.015550 1.097506 2.239838 2.230480 2.189576 2.907969 3.810048 3.296740 4.130045 2.644990 4.978278 6.426090 7.340417 0.000000 5.428495 5.035626 5.608506 2.268969 1.093949 2.258735 2.873714 4.354986 5.443400 2.854964 4.805588 4.888748 6.864705 6.275785 7.608824 3.153737 0.000000 6.550133 5.850788 5.294464 2.257615 1.093639 2.268546 3.544735 4.861220 5.902869 4.007414 5.673805 4.910170 7.248222 7.578621 8.760302 2.518809 1.836144 0.000000 5.829527 4.305696 3.705508 2.268788 2.277221 1.093184 3.514647 4.127348 5.537713 4.545865 4.598653 3.632831 6.513713 6.702433 7.581772 2.495629 3.158283 2.585924 0.000000 4.526845 3.125364 4.149645 2.266695 2.264254 1.093436 2.818035 3.508421 5.029897 3.546792 3.472205 3.605359 6.074455 5.183760 6.220053 3.123944 2.552114 3.159686 1.840714 0.000000 3.820551 4.600863 3.543446 3.642151 5.035656 5.004790 2.750051 2.170234 1.106302 3.280848 3.529905 2.731663 2.185006 5.312761 5.927290 3.443027 5.421587 5.609384 5.547626 5.338969 0.000000 2.475696 4.062405 4.490318 4.171171 5.396747 5.347116 2.786611 2.172670 1.102079 2.757006 2.818845 3.412161 2.180440 3.884462 4.616461 4.423349 5.465815 6.200949 6.114315 5.348226 1.778859 0.000000 2.638379 4.032285 5.370837 3.525207 4.191329 4.484380 2.155909 2.765148 2.932182 1.094671 3.006572 4.197405 4.275427 3.718917 5.031991 4.241712 3.852968 5.099828 5.494423 4.338358 3.347963 2.256622 0.000000 4.188578 4.815898 5.670374 2.761474 2.812599 3.655481 2.132937 3.547668 4.097350 1.094415 4.076381 4.645720 5.604277 5.189695 6.581004 3.572308 2.278602 3.584679 4.688556 3.757046 4.130506 3.747163 1.866072 0.000000 4.031607 5.192530 4.593558 5.853493 7.302717 6.981469 4.769275 3.562279 2.180171 5.159051 4.181103 3.982396 1.104752 5.210067 5.209980 5.723593 7.620889 7.987094 7.471663 7.065654 2.509564 2.518756 4.770203 6.155677 0.000000 2.751078 3.734961 4.108635 5.504813 6.914376 6.316741 4.357601 2.908435 2.198950 4.828632 2.889005 3.392665 1.104765 3.731581 3.555459 5.610634 7.174979 7.753114 6.826038 6.155575 3.110688 2.534889 4.405487 5.916817 1.783662 0.000000 3.999539 4.289036 3.003659 5.103460 6.626499 6.010883 4.328073 2.891428 2.202641 5.149011 3.568633 2.673663 1.104473 5.195898 5.133782 4.861428 7.135447 7.279120 6.299771 6.127860 2.558140 3.108807 5.060280 6.171538 1.784628 1.791255 0.000000 2.124800 2.464290 5.923420 5.507663 6.136130 5.450105 4.476276 4.057289 4.833778 4.410551 2.579336 4.983221 5.229620 1.103957 2.190247 6.343937 5.869436 7.225964 6.225778 4.588167 5.836163 4.565982 3.997187 5.145035 6.050018 4.531290 5.798546 0.000000 2.055835 3.763848 6.728913 6.193706 6.905233 6.526261 4.871439 4.445609 4.655872 4.438564 3.276247 5.661976 5.003292 1.101523 2.198773 6.976642 6.536158 7.978010 7.413253 5.827726 5.660917 4.035223 3.631038 5.187106 5.543674 4.284157 5.842214 1.810878 0.000000 3.446587 4.132505 7.170380 7.654551 8.510919 7.726556 6.502506 5.617186 5.903020 6.490845 4.193835 6.378557 5.645960 2.166677 1.105772 8.318593 8.333666 9.585057 8.384020 6.925038 7.007870 5.630554 5.845134 7.356056 6.245163 4.619222 6.215093 2.553698 2.537250 0.000000 2.726499 3.988977 6.331159 7.100822 8.184868 7.498366 5.825570 4.718763 4.600382 5.872671 3.611590 5.513658 4.111470 2.183967 1.103718 7.602427 8.121319 9.211223 8.156890 6.902353 5.688058 4.341085 5.154340 6.858777 4.568091 3.054055 4.773482 3.107680 2.552910 1.789020 0.000000 2.804559 2.838880 5.531834 6.543750 7.569084 6.610794 5.530039 4.402059 4.829231 5.868325 3.037085 4.873308 4.446517 2.181421 1.102506 7.067000 7.607461 8.591951 7.128122 5.914565 5.910750 4.874257 5.430424 6.837651 5.227598 3.458121 4.790811 2.512598 3.111179 1.787975 1.797754 0.000000 C12H17NO2 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 0 190.13389999999993 AuxInfo=1/0/N:13,15,10,9,14,5,6,12,7,4,11,8,3,2,1/E:(6,7)/CRV:3.3,8.2,9.3,11.3,13.1,14.1/rA:32OO1N1CCCC3CCC3C3C2CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s7;s8;s7;s1s2s8;s3s8;s9;s1;s14;s4;s5;s5;s6;s6;s9;s9;s10;s10;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8224260 0.4311722 0.3805794 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= 7750 NPrTT= 39147 LenC2= 7260 LenP2D= 24225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.31D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.367359838143 -671.276106266918 0.091253571225 -671.531561945462 -0.255455678544 -671.620201986046 -0.088640040583 -671.703968338394 -0.083766352348 -671.709715207588 -0.005746869194 -671.710744715905 -0.001029508317 -671.710997334267 -0.000252618362 -671.711019228717 -0.000021894449 -671.711023070495 -0.000003841779 -671.711206143548 -0.000183073053 -671.711206610800 -0.000000467252 -671.711206390285 0.000000220514 -671.711206706131 -0.000000315845 -671.711206728666 -0.000000022535 -671.711206729963 -0.000000001298 -671.711206730262 -0.000000000299 -671.711206730299 -0.000000000037 -671.711206730299 0.000000000001 -671.711206730 19 6.682949091222e+02 -3.594556252505e+03 1.239494084510e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023832. 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= 17020 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= 7.24D-15 1.01D-09 XBig12= 1.91D+02 4.59D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.24D-15 1.01D-09 XBig12= 4.91D+01 2.04D+00. 96 vectors produced by pass 2 Test12= 7.24D-15 1.01D-09 XBig12= 1.73D-01 4.03D-02. 96 vectors produced by pass 3 Test12= 7.24D-15 1.01D-09 XBig12= 7.06D-05 8.03D-04. 51 vectors produced by pass 4 Test12= 7.24D-15 1.01D-09 XBig12= 5.72D-09 1.33D-05. 3 vectors produced by pass 5 Test12= 7.24D-15 1.01D-09 XBig12= 5.75D-13 8.97D-08. 3 vectors produced by pass 6 Test12= 7.24D-15 1.01D-09 XBig12= 3.02D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 441 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.953 0.870 125.714 -8.192 -10.766 130.751 213.922 14.882 209.736 -31.143 -36.091 271.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1901.500S 2018-03-25T13:57:22.000+02:00 -18.82018 -18.77303 -14.01293 -10.04525 -9.97673 -9.96904 -9.94666 -9.93926 -9.91808 -9.91658 -9.90435 -9.90328 -9.90215 -9.90194 -9.88995 -1.02226 -0.94486 -0.83840 -0.79640 -0.76819 -0.71051 -0.69645 -0.65845 -0.60854 -0.57734 -0.56052 -0.53914 -0.52423 -0.49694 -0.47938 -0.46104 -0.43057 -0.42954 -0.42806 -0.41378 -0.40300 -0.39491 -0.38432 -0.36890 -0.36081 -0.35325 -0.34392 -0.33763 -0.32746 -0.32357 -0.31845 -0.30997 -0.30754 -0.29740 -0.28954 -0.28601 -0.27822 -0.26931 -0.26135 -0.24381 -0.22187 -0.06630 -0.03926 -0.01101 -0.00987 0.03988 0.07268 0.07471 0.08271 0.08726 0.09436 0.10158 0.10637 0.11149 0.11556 0.12222 0.13122 0.13665 0.14522 0.14605 0.15718 0.16088 0.16488 0.16993 0.18006 0.18452 0.19073 0.19664 0.20507 0.21355 0.21785 0.22938 0.23438 0.24287 0.25048 0.25241 0.25981 0.26994 0.27099 0.27664 0.28557 0.29277 0.29634 0.30696 0.31525 0.32165 0.33693 0.34381 0.35441 0.36116 0.37107 0.37913 0.38637 0.39587 0.40782 0.41260 0.42641 0.43818 0.44589 0.45424 0.45851 0.47259 0.50816 0.51067 0.51371 0.52495 0.55105 0.56665 0.57796 0.59407 0.60612 0.64613 0.65305 0.68752 0.70877 0.73083 0.75913 0.76799 0.80498 0.81402 0.83008 0.86505 0.87848 0.88018 0.91910 0.92892 0.93222 0.95524 0.96184 0.99112 1.00808 1.04003 1.05666 1.06776 1.07728 1.09375 1.10235 1.10577 1.11773 1.13569 1.14448 1.17248 1.20818 1.21882 1.22507 1.25289 1.27139 1.28628 1.32947 1.37326 1.41181 1.42420 1.70177 1.77552 22.35062 22.47575 22.48477 22.53902 22.56520 22.58003 22.60415 22.62514 22.64657 22.65503 22.69384 22.71363 31.50630 41.50561 41.56353 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.276974 -0.208890 -0.016791 -0.297039 -0.517552 -0.476479 0.522969 0.068136 -0.389777 -0.767221 0.202763 -0.222240 -0.712705 -0.263078 -0.663057 0.263360 0.224327 0.237724 0.254650 0.251340 0.221905 0.236240 0.237174 0.233593 0.219133 0.226101 0.245779 0.238274 0.224642 0.221783 0.225466 0.256445 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 O O N C C C C C C C C C C C C -0.276974 -0.208890 -0.016791 -0.033679 -0.055501 0.029511 0.522969 0.068136 0.068368 -0.296453 0.202763 -0.222240 -0.021692 0.199838 0.040637 0.00000 -8.31468542e-01 -9.24322306e-01 1.54145818e+00 1.49953230e+02 8.70227188e-01 1.25714233e+02 -8.19243141e+00 -1.07660545e+01 1.30750794e+02 -12.6759 -7.9247 -2.6265 -0.0008 -0.0007 -0.0004 21.0449 36.0059 48.3520 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 20.8791 35.4827 48.2375 61.1010 87.4648 111.3641 125.2842 132.5052 152.2030 178.0065 193.5943 203.8244 233.3780 256.0381 264.7160 317.9787 324.9660 341.8424 406.3902 427.3406 439.3205 471.8831 568.0018 585.2196 632.7414 663.0018 702.7469 724.9829 758.7252 770.6125 800.2059 813.9747 818.1628 831.2666 896.1193 921.4417 934.6595 937.9885 956.1830 982.9562 1011.9317 1043.4554 1067.5127 1077.9269 1084.8225 1090.3326 1095.8428 1097.9545 1124.0427 1156.7869 1161.4644 1173.3887 1188.8566 1222.9537 1275.6107 1293.1821 1326.9828 1351.7581 1372.9020 1390.4764 1393.1364 1426.7988 1442.5920 1455.9494 1457.0445 1463.6058 1467.1926 1477.6274 1484.3283 1486.5458 1625.8497 1646.9521 2199.3564 2986.9105 2994.4634 3013.5233 3031.4756 3075.7673 3082.9454 3088.7604 3096.1916 3097.3176 3099.4679 3100.6090 3107.7706 3111.6758 3121.7126 3196.5588 3208.8262 3219.0820 4.1146 3.4977 2.7228 3.5602 4.7739 3.0116 3.9054 4.7511 3.4677 3.6924 1.5570 1.6837 1.8129 2.3478 2.0395 2.9984 3.3602 3.0371 4.4363 5.8860 3.8859 4.5160 4.7254 4.2594 3.0162 2.4371 2.0012 2.0444 1.5758 1.2915 1.6410 1.4358 2.3995 1.4606 3.2621 2.8314 1.9114 1.6068 2.7102 2.1397 2.6011 1.2023 1.2188 3.5396 2.6069 1.4832 1.2595 2.1600 3.4918 1.6615 1.4987 2.7124 2.7849 1.6569 1.1177 1.2657 1.3409 1.2689 1.7531 1.2231 1.2175 1.2716 1.0898 1.0854 1.0889 1.0441 1.2990 1.0411 1.0519 1.0511 10.2016 5.3374 12.6542 1.0357 1.0361 1.0647 1.0594 1.0980 1.0987 1.0977 1.1031 1.0782 1.0587 1.0987 1.0626 1.0655 1.1062 1.1167 1.1143 1.1158 0.0011 0.0026 0.0037 0.0078 0.0215 0.0220 0.0361 0.0491 0.0473 0.0689 0.0344 0.0412 0.0582 0.0907 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