Gaussian 09 GINC-KIMIK2068 CBGUSER 000207744 EM64L-G09RevD.01 13-Nov-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 204.1405999999999 0 1 AuxInfo=1/0/N:16,12,13,15,11,10,14,8,9,5,6,7,4,3,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:32OO1NNC3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s3s5;s5;s4s8;s6;s9s10;s3;s3;s1;s14;s15;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s4;s4;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16140.inp" -scrdir="/scratch/" chk=000207744.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207744 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 5 6 8 8 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 6 14 7 7 12 13 9 28 29 6 7 8 10 9 17 11 11 18 19 20 21 22 23 24 25 15 26 27 16 30 31 32 1.3811 1.4628 1.2237 1.3947 1.4805 1.4785 1.4254 1.0119 1.0127 1.4111 1.5017 1.3932 1.401 1.4115 1.0913 1.4088 1.3945 1.0862 1.0887 1.1016 1.1096 1.1011 1.1046 1.1003 1.1074 1.4978 1.1047 1.1059 1.3297 1.0957 1.0818 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 12 9 9 28 6 6 7 1 1 5 2 2 3 5 5 9 4 4 8 6 6 11 9 9 10 3 3 3 20 20 21 3 3 3 23 23 24 1 1 1 15 15 26 14 14 16 15 15 31 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 14 12 13 13 28 29 29 7 8 8 5 10 10 3 5 5 9 17 17 8 11 11 11 18 18 10 19 19 20 21 22 21 22 22 23 24 25 24 25 25 15 26 27 26 27 27 16 30 30 31 32 32 117.6172 119.0617 121.9972 116.4694 114.7103 114.6566 110.4764 122.1534 119.2505 118.5103 114.3315 124.5714 121.0525 120.5496 122.117 117.1154 120.1742 119.4555 120.3691 119.8041 120.158 119.8661 119.3901 121.1174 119.491 120.2645 120.1866 119.5455 109.9493 109.8712 111.8284 107.9469 109.2593 107.8852 110.0673 110.8959 111.3673 107.7056 108.0876 108.5985 103.2604 107.9476 109.1962 113.081 112.2077 110.7457 123.0394 113.9512 123.0078 122.861 124.3049 112.8338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 14 14 6 6 6 12 12 13 13 7 7 7 13 13 13 7 7 7 12 12 12 28 28 29 29 7 7 8 8 6 6 8 8 6 6 7 7 1 1 5 5 5 5 17 17 4 4 8 8 6 6 18 18 1 1 26 26 27 27 14 14 30 30 1 1 1 1 1 3 3 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 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 15 15 15 15 6 6 14 14 14 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 5 10 15 26 27 2 5 2 5 20 21 22 20 21 22 23 24 25 23 24 25 8 11 8 11 1 10 1 10 2 3 2 3 9 17 9 17 11 18 11 18 4 11 4 11 10 19 10 19 9 19 9 19 16 30 16 30 16 30 31 32 31 32 -162.3388 20.0752 167.9179 -72.1016 48.3649 -10.3022 174.9509 -171.8309 13.4223 131.9144 13.2457 -106.5259 -65.5528 175.7784 56.0069 -54.8106 -173.8914 65.0475 143.2107 24.1299 -96.9312 156.2759 -28.4931 26.8599 -157.9091 6.2205 -176.0997 -177.2014 0.4784 108.0491 -77.2925 -68.5533 106.1051 -0.266 -179.8554 176.4372 -3.1522 177.1777 -2.3703 -0.2547 -179.8027 175.0848 -0.1603 -5.3296 179.4253 -174.8406 4.4892 0.3874 179.7172 -0.1801 -179.5142 179.3753 0.0412 172.5241 -7.931 56.1289 -124.3263 -70.0187 109.5262 179.3852 -0.3871 -0.1188 -179.8911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7567 LenP2D= 24903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.69D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00228 0.00401 0.00629 0.00717 0.00950 0.01206 0.01341 0.01383 0.01698 0.01791 0.01850 0.01947 0.01984 0.02048 0.02065 0.02102 0.02118 0.02128 0.03024 0.03123 0.03348 0.05625 0.06674 0.07243 0.07256 0.07402 0.07464 0.07552 0.11233 0.13853 0.14950 0.15739 0.15980 0.15994 0.15997 0.16001 0.16006 0.16015 0.16041 0.16043 0.16060 0.16124 0.16189 0.16587 0.21272 0.22377 0.22872 0.23283 0.24121 0.24406 0.24919 0.24997 0.25008 0.25327 0.25850 0.29180 0.31970 0.32639 0.32866 0.33058 0.33121 0.33152 0.33270 0.33492 0.33570 0.33627 0.34232 0.34569 0.34665 0.34699 0.35029 0.35343 0.35845 0.36185 0.37516 0.38338 0.41057 0.42321 0.43274 0.44087 0.44607 0.45024 0.45581 0.47695 0.48477 0.50076 0.52574 0.59805 0.81335 RFO step: Lambda=-2.22241118D-08. 1 2 0.00058634 0.00000025 0.00000024 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.67452 2.78903 2.41294 2.62481 2.78009 2.77581 2.64501 1.91817 1.91847 2.69130 2.86295 2.66625 2.67340 2.68661 2.07124 2.68597 2.66493 2.06731 2.07261 2.09281 2.07985 2.09243 2.07888 2.09269 2.09012 2.84566 2.09670 2.10164 2.56123 2.07540 2.06975 2.07360 2.04454 2.07519 2.18188 2.02609 2.10915 2.10545 2.06439 2.15234 2.08027 2.04412 2.03269 2.16333 2.08708 2.12508 2.08701 2.07035 2.12626 2.05949 2.09717 2.10643 2.11579 2.06096 2.10467 2.10763 2.07088 2.10658 2.09208 2.08446 1.93304 1.88954 1.92592 1.90511 1.89561 1.91455 1.92721 1.90756 1.94145 1.89445 1.88940 1.90300 1.87109 1.93155 1.89639 1.93786 1.93162 1.89511 2.16510 2.01124 2.10658 2.12039 2.12508 2.03770 -2.96655 0.16095 3.00323 -1.16423 0.91504 -0.12010 3.06313 3.02872 -0.07124 2.06823 -0.01990 -2.11532 -1.07995 3.11511 1.01968 -0.24774 -2.33051 1.85045 2.90090 0.81813 -1.28410 3.09266 -0.04470 0.05110 -3.08626 0.08243 -3.04572 3.09853 -0.02963 2.10852 -1.07377 -0.90999 2.19090 0.03651 -3.08085 3.06032 -0.05704 -3.12164 0.01792 0.00545 -3.13818 3.12741 -0.01828 -0.03892 3.09857 3.13075 0.00121 -0.00672 -3.13626 0.01296 -3.14063 -3.12664 0.00295 2.27074 -0.89564 0.15899 -3.00738 -1.94697 1.16984 3.09727 -0.03967 -0.01825 3.12800 -0.00002 0.00004 -0.00003 0.00003 0.00000 -0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 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-0.00010 -0.00009 -0.00007 0.00007 -0.00009 0.00005 0.00007 0.00009 0.00009 0.00010 0.00005 0.00005 0.00005 0.00004 0.00004 0.00000 0.00003 -0.00002 -0.00009 -0.00007 -0.00004 -0.00003 0.00002 0.00000 0.00003 0.00001 0.00035 0.00018 0.00037 0.00020 0.00031 0.00014 -0.00023 -0.00025 -0.00005 -0.00006 -0.00002 0.00005 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00007 -0.00003 0.00000 -0.00002 -0.00003 0.00000 -0.00004 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00017 0.00036 0.00025 0.00025 0.00023 -0.00005 -0.00004 -0.00015 -0.00014 -0.00022 -0.00023 -0.00024 -0.00013 -0.00014 -0.00015 0.00035 0.00030 0.00031 0.00025 0.00020 0.00022 0.00016 0.00031 -0.00039 -0.00023 0.00013 -0.00005 0.00008 -0.00010 -0.00008 -0.00009 -0.00003 -0.00004 0.00008 0.00006 0.00003 0.00002 -0.00011 -0.00004 0.00009 0.00016 0.00010 -0.00005 0.00012 -0.00003 -0.00011 -0.00016 0.00004 -0.00001 -0.00006 -0.00001 -0.00013 -0.00008 0.00037 0.00035 0.00041 0.00040 0.00037 0.00036 -0.00002 0.00002 -0.00001 0.00003 -0.00005 0.00016 -0.00004 0.00012 0.00000 -0.00005 -0.00010 -0.00005 -0.00005 -0.00004 0.00002 0.00007 0.00007 -0.00001 -0.00001 0.00007 -0.00003 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00001 0.00003 -0.00008 -0.00006 0.00012 -0.00007 0.00001 0.00003 0.00008 0.00001 0.00005 -0.00006 0.00007 0.00001 -0.00007 -0.00004 0.00012 -0.00007 0.00000 -0.00005 0.00005 0.00006 -0.00003 -0.00003 0.00005 -0.00009 0.00004 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00001 0.00006 -0.00004 -0.00002 0.00000 0.00000 0.00002 -0.00005 -0.00007 -0.00001 0.00006 0.00005 -0.00013 0.00009 0.00003 0.00004 -0.00003 -0.00001 0.00044 0.00062 -0.00009 -0.00012 -0.00012 0.00006 -0.00008 0.00023 0.00009 -0.00031 -0.00028 -0.00032 -0.00046 -0.00043 -0.00047 0.00068 0.00066 0.00065 0.00084 0.00082 0.00081 0.00063 0.00083 -0.00081 -0.00060 0.00002 -0.00016 -0.00002 -0.00019 -0.00015 -0.00002 -0.00012 0.00001 0.00015 0.00015 0.00012 0.00012 -0.00005 0.00001 0.00014 0.00020 0.00014 -0.00005 0.00014 -0.00005 -0.00020 -0.00023 0.00000 -0.00003 -0.00004 -0.00001 -0.00010 -0.00007 0.00072 0.00054 0.00078 0.00059 0.00068 0.00050 -0.00025 -0.00023 -0.00006 -0.00003 2.67447 2.78919 2.41289 2.62493 2.78009 2.77576 2.64491 1.91812 1.91842 2.69126 2.86297 2.66632 2.67347 2.68660 2.07124 2.68604 2.66490 2.06733 2.07261 2.09282 2.07984 2.09243 2.07887 2.09271 2.09012 2.84564 2.09669 2.10162 2.56127 2.07539 2.06976 2.07363 2.04446 2.07513 2.18200 2.02603 2.10916 2.10548 2.06447 2.15235 2.08032 2.04406 2.03276 2.16333 2.08701 2.12503 2.08713 2.07028 2.12626 2.05944 2.09723 2.10648 2.11576 2.06093 2.10472 2.10753 2.07093 2.10658 2.09208 2.08446 1.93307 1.88953 1.92592 1.90508 1.89559 1.91458 1.92722 1.90761 1.94141 1.89443 1.88939 1.90300 1.87111 1.93150 1.89633 1.93785 1.93167 1.89517 2.16498 2.01132 2.10661 2.12043 2.12505 2.03769 -2.96612 0.16157 3.00315 -1.16434 0.91492 -0.12004 3.06305 3.02894 -0.07115 2.06792 -0.02018 -2.11565 -1.08041 3.11467 1.01921 -0.24706 -2.32985 1.85110 2.90173 0.81895 -1.28328 3.09329 -0.04387 0.05030 -3.08686 0.08245 -3.04588 3.09851 -0.02982 2.10837 -1.07379 -0.91011 2.19091 0.03666 -3.08070 3.06044 -0.05692 -3.12169 0.01793 0.00558 -3.13798 3.12756 -0.01833 -0.03878 3.09852 3.13055 0.00097 -0.00672 -3.13630 0.01292 -3.14064 -3.12674 0.00288 2.27146 -0.89510 0.15978 -3.00679 -1.94628 1.17034 3.09701 -0.03990 -0.01831 3.12797 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.003193 0.000586 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.906233e-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 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 5 6 8 8 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 6 14 7 7 12 13 9 28 29 6 7 8 10 9 17 11 11 18 19 20 21 22 23 24 25 15 26 27 16 30 31 32 1.4153 1.4759 1.2769 1.389 1.4712 1.4689 1.3997 1.015 1.0152 1.4242 1.515 1.4109 1.4147 1.4217 1.0961 1.4214 1.4102 1.094 1.0968 1.1075 1.1006 1.1073 1.1001 1.1074 1.106 1.5059 1.1095 1.1121 1.3553 1.0983 1.0953 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 7 12 9 9 28 6 6 7 1 1 5 2 2 3 5 5 9 4 4 8 6 6 11 9 9 10 3 3 3 20 20 21 3 3 3 23 23 24 1 1 1 15 15 26 14 14 16 15 15 31 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 14 12 13 13 28 29 29 7 8 8 5 10 10 3 5 5 9 17 17 8 11 11 11 18 18 10 19 19 20 21 22 21 22 22 23 24 25 24 25 25 15 26 27 26 27 27 16 30 30 31 32 32 117.1433 118.8998 125.0123 116.0867 120.8452 120.6336 118.2807 123.3201 119.1906 117.1194 116.4647 123.9494 119.581 121.7579 119.577 118.6225 121.8259 118.0003 120.1592 120.6895 121.2257 118.0844 120.5889 120.7582 118.6529 120.6983 119.8675 119.4307 110.7553 108.2626 110.347 109.1546 108.6105 109.6955 110.4212 109.2949 111.2366 108.5438 108.2546 109.034 107.2056 110.6697 108.6553 111.0312 110.6734 108.582 124.0511 115.2354 120.6981 121.4896 121.7583 116.7516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 14 14 6 6 6 12 12 13 13 7 7 7 13 13 13 7 7 7 12 12 12 28 28 29 29 7 7 8 8 6 6 8 8 6 6 7 7 1 1 5 5 5 5 17 17 4 4 8 8 6 6 18 18 1 1 26 26 27 27 14 14 30 1 1 1 1 1 3 3 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 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 15 15 15 6 6 14 14 14 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 5 10 15 26 27 2 5 2 5 20 21 22 20 21 22 23 24 25 23 24 25 8 11 8 11 1 10 1 10 2 3 2 3 9 17 9 17 11 18 11 18 4 11 4 11 10 19 10 19 9 19 9 19 16 30 16 30 16 30 31 32 31 -169.9709 9.2218 172.0726 -66.7052 52.428 -6.8813 175.5043 173.5326 -4.0818 118.5006 -1.1401 -121.1991 -61.8768 178.4824 58.4235 -14.1943 -133.5283 106.0232 166.2092 46.8752 -73.5733 177.1965 -2.5611 2.9279 -176.8298 4.7228 -174.5071 177.5325 -1.6975 120.8095 -61.5227 -52.1386 125.5292 2.0919 -176.5198 175.3435 -3.2682 -178.8569 1.0266 0.312 -179.8044 179.1876 -1.0473 -2.2301 177.535 179.3788 0.0692 -0.385 -179.6946 0.7426 -179.9448 -179.1433 0.1693 130.1037 -51.3163 9.1097 -172.3104 -111.5531 67.0268 177.4603 -2.2728 -1.0458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:16,12,13,15,11,10,14,8,9,5,6,7,4,3,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:32OO1NNC3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s3s5;s5;s4s8;s6;s9s10;s3;s3;s1;s14;s15;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s4;s4;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.600224 0.000000 3.159453 2.275508 0.000000 5.589327 5.441245 5.782411 0.000000 2.346223 2.388876 2.471787 3.728570 0.000000 1.381117 3.420242 3.264790 4.214802 1.411133 0.000000 2.782784 1.223742 1.394742 4.941934 1.501714 2.549897 0.000000 3.632814 3.095522 3.425859 2.454377 1.393166 2.419388 2.488630 0.000000 4.168754 4.408776 4.683767 1.425406 2.431021 2.792155 3.793867 1.411457 0.000000 2.462996 4.641446 4.566293 3.731355 2.448226 1.401036 3.834652 2.814621 2.431036 0.000000 3.709684 5.035891 5.142490 2.456487 2.813321 2.413573 4.313270 2.440791 1.408831 1.394547 0.000000 4.244198 2.754432 1.480509 7.127900 3.839055 4.605437 2.478568 4.757172 6.082895 5.961427 6.586471 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4.071204 4.847976 5.027376 2.666064 2.106622 4.563011 3.376886 7.241239 6.460898 7.223985 8.546821 9.671755 2.481445 5.505826 3.714975 7.528324 7.161825 8.143130 5.708731 6.961457 7.291076 7.361482 7.087166 1.742829 0.000000 2.652364 5.337669 4.638978 8.137482 4.824724 3.978124 4.746134 6.154839 6.756885 4.824716 6.165921 5.120845 4.714798 2.209963 1.098255 2.136104 6.894203 4.695482 6.922871 6.122150 5.390410 4.587910 4.998785 5.670028 3.955118 3.118690 2.619933 8.696336 8.680853 0.000000 4.425492 7.578290 6.350060 9.991146 6.800687 5.780547 6.801092 8.134142 8.600458 6.391191 7.801264 6.743577 5.936806 3.526131 2.141814 1.095266 8.946449 5.960172 8.405549 7.559968 7.264265 5.985246 6.222512 6.675832 4.904514 3.762320 4.129026 10.457865 10.628197 2.488206 0.000000 3.917689 7.605387 6.261134 9.035425 6.262671 5.051180 6.630212 7.464643 7.690525 5.349531 6.722489 7.008943 5.563769 2.794177 2.146299 1.097304 8.393409 4.748349 7.186824 7.756271 7.644217 6.461330 5.534907 6.328068 4.613931 2.475794 3.487852 9.388025 9.772352 3.121257 1.866986 0.000000 0.5971406 0.3932710 0.2619982 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= 186 187 187 187 188 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 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7548 LenP2D= 24771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.37D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 187 187 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -725.528531248969 -725.492038807081 0.036492441889 -725.699626116075 -0.207587308994 -725.737949031974 -0.038322915899 -725.831739236972 -0.093790204998 -725.837697506324 -0.005958269352 -725.838607277944 -0.000909771619 -725.838806749281 -0.000199471338 -725.838818769913 -0.000012020632 -725.838887015607 -0.000068245694 -725.838886856142 0.000000159466 -725.838887301967 -0.000000445826 -725.838887363535 -0.000000061568 -725.838887404858 -0.000000041322 -725.838887406837 -0.000000001980 -725.838887406884 -0.000000000047 -725.838887406909 -0.000000000025 -725.838887406906 0.000000000003 -725.838887407 18 7.229465438473e+02 -3.877700261966e+03 1.336650990687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.72042344e-01 8.71384263e-01 -1.03907652e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011426726 0.000381169 0.003158212 -0.000351842 -0.011832564 0.069315791 0.011630190 0.001459547 -0.008047971 0.009783857 0.003832344 0.007685259 0.000440687 -0.000255404 -0.002961729 -0.004393485 -0.007153188 -0.000300290 0.003582745 0.001302930 -0.055875470 -0.005350628 -0.000266318 0.001624778 -0.017734138 -0.004932312 -0.005362245 0.004593057 0.003778154 0.000154374 -0.006265630 0.000967871 0.000395407 -0.007125622 -0.001874890 0.007203012 -0.004549956 0.002713515 -0.001299536 -0.003036796 -0.010042302 -0.000799307 -0.009405235 -0.007496179 -0.000466198 0.022502138 0.011294749 -0.000270848 -0.001327441 -0.002545700 0.001059858 0.001993575 0.004661407 -0.001498682 -0.003891756 0.003155592 -0.001420751 0.000463433 -0.001788147 -0.002648873 -0.002049460 0.003755721 -0.005157343 0.003419295 0.002360568 -0.002377604 0.000383505 0.000296394 -0.000408800 0.000417619 -0.003383587 0.001824974 0.000392202 -0.001540147 0.000082940 0.001685964 0.006584256 -0.000717806 -0.001279038 0.003296763 -0.000100249 -0.006672099 0.009247664 -0.004844226 -0.002608595 -0.011200316 0.002058051 0.001775742 0.000267362 0.000901321 0.008777750 -0.005706610 0.002803237 -0.007226764 0.010661659 -0.003709285 0.069315791 0.010696791 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -725.855676795693 -725.855689450943 -0.000012655251 -725.855689278272 0.000000172671 -725.855689516389 -0.000000238117 -725.855689537930 -0.000000021541 -725.855689545463 -0.000000007533 -725.855689545844 -0.000000000381 -725.855689545884 -0.000000000040 -725.855689545868 0.000000000015 -725.855689546 9 7.222729779892e+02 -3.854943836456e+03 1.325816088341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.783832 -18.710330 -14.019482 -14.001577 -9.982335 -9.958721 -9.953512 -9.944622 -9.916588 -9.915901 -9.910011 -9.910002 -9.906455 -9.904191 -9.901101 -9.897129 -0.958807 -0.923476 -0.836414 -0.834425 -0.762484 -0.722961 -0.686969 -0.660192 -0.643839 -0.625644 -0.616259 -0.563159 -0.541221 -0.512781 -0.497462 -0.474444 -0.471770 -0.459723 -0.435379 -0.423577 -0.414701 -0.406648 -0.402851 -0.395576 -0.376922 -0.368286 -0.362885 -0.347153 -0.346457 -0.338885 -0.333335 -0.325170 -0.321348 -0.309712 -0.302962 -0.295183 -0.277928 -0.243769 -0.231877 -0.225225 -0.186651 -0.180255 -0.157392 -0.045897 -0.040945 -0.011058 0.012384 0.056953 0.068684 0.091770 0.092138 0.096472 0.104024 0.108670 0.111874 0.117206 0.119660 0.128465 0.144791 0.154944 0.156638 0.164062 0.168052 0.174101 0.177908 0.187983 0.189995 0.196975 0.202856 0.214907 0.224511 0.229180 0.231583 0.252031 0.255498 0.268493 0.272848 0.281995 0.286675 0.293279 0.298209 0.304090 0.304950 0.312973 0.327693 0.337801 0.341329 0.345749 0.352901 0.358576 0.367451 0.374523 0.377955 0.394147 0.398539 0.410857 0.416126 0.419345 0.424233 0.442916 0.448882 0.454875 0.474532 0.481472 0.496140 0.506076 0.515177 0.526183 0.531143 0.546631 0.560965 0.573081 0.589175 0.628267 0.631851 0.655262 0.669865 0.677920 0.694033 0.706587 0.741491 0.763081 0.802931 0.825054 0.845505 0.848728 0.864437 0.889125 0.900141 0.903989 0.921841 0.938654 0.943634 0.960858 0.972037 0.998865 1.016412 1.021750 1.037891 1.058097 1.066381 1.076195 1.117627 1.122652 1.144131 1.159798 1.167173 1.182042 1.203044 1.218449 1.241205 1.284826 1.296613 1.333081 1.354629 1.423614 1.459017 1.474893 1.725618 1.833098 22.292152 22.394740 22.532561 22.543198 22.567083 22.587074 22.590003 22.605164 22.675352 22.687712 22.717733 22.796434 31.498669 31.504773 41.575617 41.593408 29.115939 29.117840 22.046993 22.047295 15.956920 15.958446 15.955681 15.957399 15.956237 15.957563 15.954489 15.956113 15.956988 15.954564 15.954909 15.953820 2.504770 2.404211 2.119630 1.838590 1.620452 1.591972 1.611833 1.746436 1.499032 1.682475 1.657638 1.468388 1.623968 1.296046 1.440220 1.329367 1.541676 1.580759 1.112591 1.399361 1.248201 1.277422 1.354163 1.259269 1.323194 1.396071 1.415640 1.101840 1.218147 1.284341 1.519273 1.393816 1.476285 1.629090 1.594440 1.542698 2.066623 1.213773 1.662522 1.307581 1.961124 2.304484 1.715879 1.529449 1.476169 1.743381 2.018662 1.515827 1.682419 1.367725 1.321054 1.176354 1.387206 1.335294 1.261494 1.404694 1.356186 1.272434 1.182764 1.397403 1.260260 1.520974 1.403364 1.544280 1.473677 1.163494 1.300046 1.484924 1.200777 1.470138 1.707753 1.340355 1.101700 1.526557 1.379879 1.507359 1.418018 1.358477 1.343716 1.504744 1.625324 1.585776 1.476416 1.169208 1.584068 1.658319 1.508924 1.626911 1.556224 1.895004 1.690569 2.014177 1.886235 2.036358 1.806124 1.682930 2.603171 2.436192 1.692885 2.251824 2.100925 1.928978 1.990728 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13234 0.85933 0.94213 0.92263 1.02286 1.08172 1.32186 0.25694 0.26655 0.47133 1.13252 0.85920 0.97040 0.87026 1.17493 1.15883 1.04088 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0.000001374 0.000007451 0.000007026 0.000004450 -0.000013106 0.000014279 0.000020449 0.000062145 -0.000003403 -0.000011770 -0.000024647 0.000015842 0.000008401 0.000007203 -0.000007212 0.000004176 0.000002039 0.000003588 0.000008055 0.000001932 -0.000004297 0.000000671 0.000000792 -0.000001005 -0.000002048 -0.000004590 0.000002227 -0.000002087 0.000000286 -0.000000934 0.000001024 -0.000002641 -0.000003404 0.000002508 -0.000000064 0.000001824 -0.000005108 -0.000001018 -0.000004944 0.000001612 -0.000004241 0.000000924 0.000001178 -0.000009819 -0.000001482 -0.000000399 -0.000004272 -0.000002983 0.000016692 -0.000010013 0.000001779 0.000011058 0.000017578 -0.000005864 0.000003804 -0.000001773 -0.000007976 0.000001735 0.000001498 -0.000001530 -0.000002254 -0.000001979 -0.000008020 204.1405999999999 AuxInfo=1/0/N:16,12,13,15,11,10,14,8,9,5,6,7,4,3,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:32OO1NNC3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s3s5;s5;s4s8;s6;s9s10;s3;s3;s1;s14;s15;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s4;s4;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000207744 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:16,12,13,15,11,10,14,8,9,5,6,7,4,3,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:32OO1NNC3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s3s5;s5;s4s8;s6;s9s10;s3;s3;s1;s14;s15;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s4;s4;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16992.inp" -scrdir="/scratch/" chk=000207744-Freq.chk nprocshared=4 mem=3GB #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 000207744 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000035 0.067218 0.015182 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.851750e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1080.9991112706 192 448 192 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:16,12,13,15,11,10,14,8,9,5,6,7,4,3,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:32OO1NNC3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s3s5;s5;s4s8;s6;s9s10;s3;s3;s1;s14;s15;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s4;s4;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.862716 0.000000 3.059938 2.329518 0.000000 5.668362 5.257042 5.986699 0.000000 2.414095 2.415645 2.498130 3.750528 0.000000 1.415296 3.545975 3.208857 4.255445 1.424174 0.000000 2.889000 1.276872 1.388991 4.945202 1.515008 2.587271 0.000000 3.710109 2.978881 3.579886 2.451850 1.410921 2.445200 2.496948 0.000000 4.269147 4.329099 4.845426 1.399681 2.475376 2.855798 3.828056 1.421693 0.000000 2.498152 4.719650 4.558388 3.744963 2.453335 1.414700 3.866224 2.810911 2.460805 0.000000 3.774156 5.034216 5.222909 2.458060 2.835488 2.453680 4.345447 2.438046 1.421357 1.410220 0.000000 4.210189 2.783017 1.471158 7.260808 3.850596 4.578004 2.463471 4.848653 6.191227 5.964669 6.644920 0.000000 2.981447 3.695139 1.468896 6.223442 2.961606 3.240058 2.535386 4.031639 5.046230 4.419525 5.185691 2.494484 0.000000 1.475890 5.235873 4.468334 6.525187 3.750253 2.467231 4.346834 4.903934 5.154044 2.888975 4.295230 5.506257 4.203502 0.000000 2.400142 5.768280 4.824876 7.914195 4.790940 3.719347 4.977661 6.084908 6.525211 4.367956 5.767929 5.523263 4.593387 1.505856 0.000000 3.547612 6.998679 5.783697 8.998069 5.953617 4.838779 6.136185 7.240229 7.616941 5.355058 6.763662 6.394935 5.303057 2.527875 1.355344 0.000000 4.566576 2.777751 3.728993 2.699219 2.155010 3.427711 2.644460 1.096054 2.188217 3.906144 3.438412 4.788133 4.390951 5.856623 6.933065 8.108615 0.000000 2.774507 5.644180 5.322241 4.615341 3.451660 2.186580 4.766621 3.904673 3.440849 1.093974 2.159860 6.691499 5.027660 2.572329 4.066731 4.890962 4.999832 0.000000 4.663817 6.101455 6.301550 2.704352 3.932211 3.441812 5.441910 3.437541 2.185372 2.170634 1.096780 7.732598 6.178067 4.936187 6.438495 7.341127 4.355093 2.473713 0.000000 5.084002 3.496981 2.132024 7.636782 4.506416 5.338850 3.190392 5.329982 6.676513 6.670121 7.239881 1.107466 2.796907 6.397234 6.446571 7.221986 5.131100 7.434790 8.314891 0.000000 4.605564 2.270065 2.095339 7.266377 4.003038 4.868602 2.493290 4.878934 6.269123 6.244729 6.834826 1.100608 3.413339 5.912052 5.945501 6.940304 4.682091 7.027724 7.930904 1.799359 0.000000 4.221137 3.588375 2.126766 8.071796 4.470302 4.909358 3.201924 5.633589 6.907058 6.311216 7.175387 1.107264 2.764826 5.320683 5.046980 5.780836 5.714897 6.893681 8.242520 1.798665 1.805217 0.000000 2.794888 3.921622 2.120264 5.381428 2.504120 2.672382 2.665292 3.405976 4.217886 3.630459 4.289712 3.420935 1.100096 3.979392 4.700540 5.433851 3.918172 4.268494 5.231424 3.712911 4.204990 3.805994 0.000000 4.079873 4.338348 2.111633 6.821595 3.859803 4.279296 3.309166 4.737228 5.768402 5.383785 6.027543 2.666297 1.107404 5.247741 5.549078 6.121223 4.925166 6.002950 6.992300 2.512155 3.686652 2.968377 1.792046 0.000000 2.700854 4.308207 2.134938 6.949459 3.536156 3.409306 3.180331 4.770846 5.678591 4.571232 5.572054 2.893215 1.106043 3.653100 3.773490 4.331023 5.268200 4.966555 6.516225 3.351647 3.834717 2.728870 1.787684 1.802384 0.000000 2.136666 5.977250 4.973000 6.587030 4.177918 2.818865 4.955665 5.205472 5.263414 2.882720 4.247517 6.109192 4.401229 1.109527 2.167456 2.669872 6.216614 2.319052 4.741019 6.887427 6.643633 5.945608 3.997078 5.356478 3.840882 0.000000 2.113098 5.433655 5.122565 6.347376 3.979023 2.686108 4.720195 4.962516 5.039724 2.780070 4.087973 6.172283 5.066306 1.112138 2.164935 3.203736 5.940583 2.342548 4.613200 7.121501 6.416642 6.062728 4.771357 6.148111 4.639195 1.803974 0.000000 6.265872 6.206250 6.889251 1.015049 4.577745 4.858565 5.864205 3.373781 2.108631 4.080665 2.679532 8.203303 7.030158 6.950386 8.397709 9.431170 3.710006 4.776961 2.495524 8.597834 8.232459 8.975124 6.124429 7.645710 7.693029 6.915969 6.685514 0.000000 6.230045 5.164085 6.086092 1.015211 4.071204 4.847976 5.027375 2.666063 2.106622 4.563011 3.376886 7.241238 6.460898 7.223985 8.546821 9.671754 2.481446 5.505826 3.714975 7.528324 7.161824 8.143129 5.708731 6.961457 7.291075 7.361482 7.087166 1.742828 0.000000 2.652365 5.337669 4.638978 8.137482 4.824723 3.978124 4.746133 6.154839 6.756884 4.824715 6.165920 5.120844 4.714797 2.209963 1.098256 2.136104 6.894203 4.695481 6.922870 6.122150 5.390410 4.587910 4.998785 5.670028 3.955118 3.118690 2.619933 8.696336 8.680852 0.000000 4.425492 7.578290 6.350061 9.991146 6.800687 5.780547 6.801092 8.134142 8.600458 6.391191 7.801264 6.743577 5.936806 3.526131 2.141813 1.095266 8.946449 5.960171 8.405549 7.559968 7.264265 5.985246 6.222511 6.675832 4.904514 3.762320 4.129026 10.457865 10.628196 2.488206 0.000000 3.917690 7.605388 6.261135 9.035425 6.262672 5.051181 6.630213 7.464644 7.690525 5.349531 6.722489 7.008943 5.563770 2.794177 2.146299 1.097305 8.393409 4.748350 7.186824 7.756272 7.644218 6.461330 5.534908 6.328069 4.613932 2.475794 3.487853 9.388026 9.772352 3.121258 1.866986 0.000000 C12H16N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:16,12,13,15,11,10,14,8,9,5,6,7,4,3,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:32OO1NNC3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s3s5;s5;s4s8;s6;s9s10;s3;s3;s1;s14;s15;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s4;s4;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5971406 0.3932710 0.2619982 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7548 LenP2D= 24771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.37D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -725.550271184091 -725.444966348905 0.105304835187 -725.690152957596 -0.245186608692 -725.794687925689 -0.104534968092 -725.846971340910 -0.052283415222 -725.854786172508 -0.007814831597 -725.855380538044 -0.000594365536 -725.855539538939 -0.000159000894 -725.855556706787 -0.000017167848 -725.855677221814 -0.000120515027 -725.855676798190 0.000000423624 -725.855677700924 -0.000000902734 -725.855677742785 -0.000000041861 -725.855677831965 -0.000000089180 -725.855677836236 -0.000000004271 -725.855677836531 -0.000000000295 -725.855677836549 -0.000000000018 -725.855677836543 0.000000000006 -725.855677837 18 7.222732053570e+02 -3.854944340906e+03 1.325816346442e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 402653184 MDV= 230868699 LenX= 230868699 LenY= 230831394 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256520. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.93D-15 1.01D-09 XBig12= 4.04D+02 1.12D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.93D-15 1.01D-09 XBig12= 1.27D+02 2.08D+00. 96 vectors produced by pass 2 Test12= 7.93D-15 1.01D-09 XBig12= 4.92D-01 6.30D-02. 96 vectors produced by pass 3 Test12= 7.93D-15 1.01D-09 XBig12= 2.74D-04 1.70D-03. 60 vectors produced by pass 4 Test12= 7.93D-15 1.01D-09 XBig12= 2.00D-08 1.38D-05. 4 vectors produced by pass 5 Test12= 7.93D-15 1.01D-09 XBig12= 2.35D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 7.93D-15 1.01D-09 XBig12= 9.12D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 451 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.518 6.676 159.447 10.318 -9.936 98.201 373.105 1.278 285.677 34.786 -36.124 181.866 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1780.500S 2017-11-13T07:17:39.000+01:00 -18.78383 -18.71033 -14.01948 -14.00158 -9.98233 -9.95872 -9.95351 -9.94462 -9.91658 -9.91590 -9.91001 -9.91000 -9.90644 -9.90418 -9.90110 -9.89712 -0.95881 -0.92348 -0.83641 -0.83442 -0.76248 -0.72296 -0.68697 -0.66019 -0.64384 -0.62564 -0.61626 -0.56316 -0.54122 -0.51278 -0.49746 -0.47444 -0.47177 -0.45972 -0.43538 -0.42358 -0.41470 -0.40665 -0.40285 -0.39558 -0.37692 -0.36828 -0.36288 -0.34716 -0.34645 -0.33888 -0.33334 -0.32517 -0.32135 -0.30971 -0.30296 -0.29518 -0.27793 -0.24376 -0.23187 -0.22523 -0.18665 -0.18026 -0.15739 -0.04589 -0.04094 -0.01106 0.01239 0.05696 0.06869 0.09178 0.09212 0.09647 0.10402 0.10867 0.11187 0.11721 0.11966 0.12846 0.14479 0.15494 0.15664 0.16406 0.16803 0.17409 0.17789 0.18789 0.18997 0.19695 0.20285 0.21490 0.22451 0.22914 0.23159 0.25206 0.25549 0.26849 0.27282 0.28196 0.28669 0.29331 0.29824 0.30410 0.30496 0.31295 0.32770 0.33782 0.34135 0.34577 0.35291 0.35859 0.36745 0.37454 0.37798 0.39415 0.39855 0.41089 0.41613 0.41935 0.42424 0.44294 0.44890 0.45493 0.47455 0.48150 0.49615 0.50611 0.51515 0.52618 0.53111 0.54664 0.56097 0.57306 0.58919 0.62827 0.63185 0.65527 0.66987 0.67792 0.69404 0.70662 0.74150 0.76310 0.80296 0.82505 0.84552 0.84873 0.86443 0.88913 0.90014 0.90401 0.92185 0.93865 0.94363 0.96087 0.97207 0.99886 1.01642 1.02176 1.03788 1.05809 1.06638 1.07620 1.11762 1.12263 1.14415 1.15980 1.16720 1.18209 1.20305 1.21847 1.24119 1.28484 1.29662 1.33309 1.35464 1.42360 1.45901 1.47490 1.72561 1.83307 22.29216 22.39475 22.53257 22.54320 22.56709 22.58708 22.59001 22.60517 22.67537 22.68772 22.71774 22.79644 31.49867 31.50478 41.57562 41.59341 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.277638 -0.293687 -0.112222 -0.710526 0.176561 0.231454 0.135986 -0.579349 0.537279 -0.325663 -0.444420 -0.617347 -0.603869 -0.342178 -0.069909 -0.557640 0.252544 0.239903 0.216361 0.217753 0.279446 0.222196 0.251418 0.213274 0.244359 0.204863 0.217263 0.302001 0.308342 0.241998 0.223101 0.218345 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C C C C C C C C C -0.277638 -0.293687 -0.112222 -0.100183 0.176561 0.231454 0.135986 -0.326805 0.537279 -0.085761 -0.228060 0.102048 0.105184 0.079948 0.172090 -0.116194 0.00000 4.02215645e-02 -1.16659693e+00 1.26119768e+00 2.13518338e+02 6.67601904e+00 1.59447332e+02 1.03177910e+01 -9.93608896e+00 9.82008611e+01 -8.4454 -6.2541 -0.0005 -0.0004 0.0004 4.4259 28.7291 49.5186 54.2424 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 28.6895 49.5073 54.2360 73.7383 98.0217 116.1406 116.9830 133.3074 155.3887 171.2875 182.3358 242.1254 260.3561 275.2638 301.4640 323.9879 343.1277 346.9030 357.7952 381.6552 405.5966 421.6172 476.0658 493.2434 533.1006 599.8163 626.4621 646.7611 689.6610 703.1504 745.5296 777.6020 797.8002 853.5785 882.3296 912.0423 919.9220 953.9480 955.4289 975.3565 983.8647 1014.6172 1036.0833 1052.3309 1057.7640 1094.3578 1140.9529 1145.1359 1147.3296 1193.4442 1205.4253 1217.2501 1246.8291 1269.3216 1280.8564 1326.8205 1341.6077 1375.4536 1390.9318 1408.1645 1432.1636 1435.3120 1444.6523 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