Gaussian 09 GINC-KIMIK2029 CBGUSER 000149414 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:8,12,5,3,10,11,6,7,9,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.1/rA:27O1N4CC3CC3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s4;s3;;s6s9;s7s9;s9;s3;s3;s5;s5;s5;s6;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5882.inp" -scrdir="/scratch/" chk=000149414.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149414 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 12 2 3 4 5 8 13 14 6 7 15 16 17 10 18 11 19 20 21 22 10 11 12 23 24 25 26 27 1.3979 1.5247 1.4543 1.5248 1.5131 1.0962 1.0944 1.3948 1.3948 1.0939 1.0924 1.0941 1.3949 1.0858 1.3949 1.0861 1.0954 1.0943 1.0943 1.3948 1.3948 1.4912 1.0869 1.0868 1.0954 1.0954 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 8 8 13 2 2 6 2 2 2 15 15 16 4 4 10 4 4 11 3 3 3 20 20 21 10 10 11 6 6 9 7 7 9 9 9 9 25 25 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 3 4 5 4 5 5 8 13 14 13 14 14 6 7 7 15 16 17 16 17 17 10 18 18 11 19 19 20 21 22 21 22 22 11 12 12 9 23 23 9 24 24 25 26 27 26 27 27 105.4252 112.2856 105.4326 112.621 107.9517 112.5975 109.231 106.6635 108.3806 110.7616 112.2504 109.3691 120.0128 119.9874 119.9998 107.2793 108.8668 107.6894 111.5667 110.5042 110.7785 120.0011 122.4314 117.5675 120.0012 121.5613 118.4374 109.3525 112.4471 112.7227 106.791 107.2108 108.0185 120.0004 119.9774 120.0221 119.9985 119.3432 120.6582 119.9991 119.3216 120.6792 111.169 111.1379 110.0715 106.9784 108.6774 108.7049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 4 5 5 5 1 1 3 3 5 5 1 1 1 3 3 3 4 4 4 2 2 2 13 13 13 14 14 14 2 2 7 7 2 2 6 6 4 4 18 18 4 4 19 19 11 11 12 12 10 10 12 12 10 10 10 11 11 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12 8 13 14 8 13 14 8 13 14 6 7 6 7 6 7 15 16 17 15 16 17 15 16 17 20 21 22 20 21 22 20 21 22 10 18 10 18 11 19 11 19 9 23 9 23 9 24 9 24 6 23 6 23 7 24 7 24 25 26 27 25 26 27 -63.8961 55.8596 173.522 58.8661 178.6218 -63.7158 -176.2031 -56.4475 61.2149 1.1799 -178.8022 -117.6481 62.3698 120.0012 -59.9808 67.8148 -171.3136 -51.1486 -179.8832 -59.0116 61.1535 -54.9385 65.9331 -173.9018 174.8977 -66.6529 55.7489 57.7019 176.1513 -61.4469 -64.8672 53.5823 175.9841 -179.9752 0.1387 0.0069 -179.8792 179.9793 -0.1262 -0.0028 179.8918 -0.011 -179.8845 179.8805 0.0071 0.0028 179.8762 -179.895 -0.0216 0.011 179.8828 179.9537 -0.1745 -0.0069 -179.8786 -179.9496 0.1788 -150.0092 -30.967 89.519 29.9335 148.9756 -90.5384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26403 LenC2= 5014 LenP2D= 17436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.45D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00407 0.00461 0.00882 0.00968 0.01623 0.01716 0.02148 0.02156 0.02157 0.02157 0.02158 0.02169 0.02185 0.04170 0.04700 0.05197 0.05610 0.05641 0.06004 0.06259 0.06699 0.07150 0.07291 0.07943 0.09347 0.11222 0.12409 0.15608 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16103 0.16117 0.16239 0.16379 0.16852 0.18258 0.18867 0.20696 0.22072 0.23022 0.24141 0.24697 0.25023 0.27403 0.29215 0.31414 0.33036 0.33699 0.34135 0.34194 0.34201 0.34242 0.34319 0.34344 0.34380 0.34427 0.34660 0.34758 0.34970 0.35157 0.35193 0.35272 0.35887 0.39914 0.42227 0.42654 0.46480 0.46519 0.47171 0.48227 RFO step: Lambda=-3.17967943D-07. 1 2 0.00086694 0.00000070 0.00000066 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 2.69371 2.94032 2.89545 2.88427 2.88692 2.08435 2.09088 2.65232 2.66516 2.07665 2.08807 2.07818 2.66806 2.06957 2.67032 2.07117 2.08746 2.08579 2.08437 2.68142 2.68270 2.87060 2.07256 2.07244 2.08669 2.08642 2.09276 1.90259 1.95120 1.88480 1.91794 1.90557 1.90102 1.93623 1.81278 1.90107 1.93328 1.96246 1.91196 2.03720 2.12911 2.11680 1.86442 1.95550 1.85603 1.93264 1.91299 1.93918 2.07774 2.03391 2.17154 2.07657 2.12192 2.08469 1.91516 1.95495 1.88807 1.89227 1.90875 1.90430 2.06270 2.11128 2.10906 2.11768 2.08378 2.08173 2.11485 2.08348 2.08486 1.94907 1.94536 1.93690 1.88569 1.87194 1.87131 -0.99990 1.07782 3.11419 1.14404 -3.06142 -1.02505 -3.05517 -0.97744 1.05893 -0.01168 -3.14047 -2.12670 1.02770 2.06973 -1.05906 1.08145 -3.08243 -0.96057 -3.13531 -1.01600 1.10586 -1.04088 1.07842 -3.08291 2.96109 -1.21954 0.87991 0.95740 3.05995 -1.12378 -1.18833 0.91422 3.01367 -3.13297 0.00683 -0.00408 3.13572 3.13327 -0.00385 0.00506 -3.13206 -0.00261 3.13886 3.14093 -0.00079 0.00063 -3.13928 3.13784 -0.00206 0.00803 -3.13344 -3.11537 0.02634 -0.00701 3.13290 3.11641 -0.02686 -2.64150 -0.53047 1.55398 0.51877 2.62981 -1.56894 -0.00013 0.00014 -0.00001 0.00017 0.00002 0.00001 0.00003 -0.00001 0.00007 0.00000 -0.00001 0.00002 0.00006 -0.00004 -0.00003 0.00003 0.00003 0.00000 0.00004 0.00001 0.00007 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00001 0.00005 0.00001 -0.00005 -0.00007 0.00000 -0.00002 0.00003 0.00003 0.00003 0.00001 0.00004 -0.00005 0.00004 -0.00004 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00007 0.00002 0.00004 0.00005 -0.00004 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00045 -0.00003 -0.00006 0.00020 -0.00010 -0.00005 0.00002 -0.00002 -0.00004 -0.00002 0.00005 -0.00003 0.00009 -0.00007 0.00013 -0.00001 0.00002 0.00001 0.00001 0.00004 -0.00010 0.00010 -0.00005 -0.00004 0.00000 0.00000 -0.00005 0.00007 0.00004 0.00024 -0.00005 -0.00028 -0.00002 0.00007 -0.00005 0.00014 0.00004 -0.00016 -0.00004 0.00003 0.00007 -0.00011 0.00010 0.00012 -0.00012 -0.00005 0.00013 -0.00016 0.00007 0.00055 -0.00062 0.00012 0.00002 -0.00014 0.00009 0.00014 0.00027 -0.00019 -0.00034 0.00002 0.00005 -0.00005 0.00000 -0.00005 0.00002 0.00003 -0.00008 -0.00001 0.00009 0.00002 0.00003 0.00005 -0.00024 0.00006 0.00007 -0.00010 -0.00004 -0.00004 -0.00004 0.00002 0.00001 -0.00026 -0.00020 -0.00021 -0.00002 -0.00008 -0.00009 -0.00015 0.00029 0.00023 0.00019 0.00026 0.00005 0.00025 0.00032 0.00011 0.00001 0.00008 -0.00012 -0.00099 -0.00108 -0.00080 -0.00100 -0.00109 -0.00080 -0.00087 -0.00096 -0.00067 0.00007 0.00008 0.00013 0.00014 -0.00005 -0.00004 -0.00011 -0.00011 -0.00003 0.00000 -0.00005 -0.00002 0.00000 -0.00008 -0.00001 -0.00009 -0.00008 -0.00011 -0.00015 -0.00017 0.00010 0.00018 0.00016 0.00024 0.00019 -0.00009 0.00006 0.00012 -0.00015 -0.00001 -0.00044 0.00061 0.00026 0.00050 0.00007 0.00007 0.00003 -0.00003 0.00011 0.00001 -0.00006 0.00008 0.00007 -0.00011 -0.00010 0.00009 0.00009 -0.00001 0.00010 0.00001 0.00015 0.00004 0.00009 0.00009 0.00007 0.00005 0.00006 0.00009 0.00038 0.00017 -0.00029 -0.00012 -0.00023 -0.00007 -0.00036 -0.00012 0.00003 0.00028 0.00020 0.00009 0.00007 -0.00015 -0.00056 -0.00007 0.00003 0.00012 0.00007 0.00036 0.00001 0.00012 -0.00013 0.00010 -0.00013 0.00003 0.00010 0.00008 -0.00047 0.00018 -0.00016 0.00026 -0.00027 0.00009 0.00018 0.00019 -0.00018 -0.00001 0.00011 -0.00017 0.00006 -0.00008 -0.00017 0.00002 0.00030 -0.00003 -0.00002 0.00079 0.00058 0.00057 0.00113 0.00092 0.00091 0.00060 0.00039 0.00037 0.00022 0.00000 0.00005 -0.00017 0.00051 0.00029 0.00161 0.00135 0.00178 0.00175 0.00150 0.00192 0.00119 0.00093 0.00136 -0.00178 -0.00143 -0.00136 -0.00131 -0.00096 -0.00089 -0.00179 -0.00143 -0.00137 -0.00012 -0.00051 0.00011 -0.00029 0.00011 0.00008 -0.00012 -0.00015 -0.00007 -0.00016 0.00035 0.00026 0.00011 0.00020 0.00014 0.00022 0.00006 0.00015 0.00003 0.00011 -0.00008 -0.00017 -0.00005 -0.00013 -0.00006 0.00015 0.00003 -0.00009 0.00012 0.00000 -0.00089 0.00058 0.00020 0.00071 -0.00003 0.00002 0.00006 -0.00005 0.00007 -0.00001 -0.00002 0.00005 0.00016 -0.00018 0.00004 0.00008 0.00011 0.00000 0.00011 0.00006 0.00005 0.00014 0.00004 0.00004 0.00007 0.00005 0.00001 0.00016 0.00041 0.00041 -0.00033 -0.00040 -0.00025 0.00000 -0.00042 0.00002 0.00007 0.00013 0.00016 0.00012 0.00014 -0.00025 -0.00046 0.00005 -0.00008 0.00007 0.00020 0.00020 0.00008 0.00067 -0.00075 0.00022 -0.00011 -0.00011 0.00019 0.00022 -0.00020 -0.00001 -0.00050 0.00028 -0.00022 0.00005 0.00018 0.00015 -0.00017 0.00002 0.00003 -0.00018 0.00015 -0.00006 -0.00013 0.00007 0.00006 0.00003 0.00005 0.00070 0.00054 0.00052 0.00110 0.00094 0.00092 0.00034 0.00018 0.00016 0.00020 -0.00008 -0.00004 -0.00032 0.00080 0.00052 0.00180 0.00162 0.00184 0.00200 0.00181 0.00204 0.00120 0.00102 0.00124 -0.00277 -0.00251 -0.00216 -0.00230 -0.00204 -0.00169 -0.00266 -0.00239 -0.00204 -0.00005 -0.00042 0.00023 -0.00014 0.00006 0.00004 -0.00024 -0.00026 -0.00010 -0.00016 0.00030 0.00024 0.00011 0.00012 0.00013 0.00013 -0.00002 0.00004 -0.00012 -0.00006 0.00001 0.00001 0.00011 0.00011 0.00013 0.00007 0.00008 0.00003 -0.00003 -0.00001 2.69282 2.94090 2.89565 2.88497 2.88689 2.08438 2.09094 2.65227 2.66522 2.07663 2.08806 2.07823 2.66822 2.06939 2.67036 2.07125 2.08757 2.08579 2.08449 2.68148 2.68276 2.87075 2.07260 2.07249 2.08676 2.08647 2.09277 1.90275 1.95162 1.88521 1.91760 1.90517 1.90077 1.93623 1.81236 1.90109 1.93335 1.96258 1.91212 2.03732 2.12924 2.11655 1.86396 1.95555 1.85595 1.93272 1.91319 1.93939 2.07782 2.03458 2.17078 2.07679 2.12181 2.08458 1.91535 1.95517 1.88787 1.89227 1.90825 1.90457 2.06248 2.11133 2.10923 2.11782 2.08361 2.08175 2.11488 2.08330 2.08500 1.94901 1.94523 1.93697 1.88575 1.87197 1.87135 -0.99921 1.07836 3.11471 1.14514 -3.06048 -1.02413 -3.05483 -0.97726 1.05909 -0.01148 -3.14055 -2.12674 1.02737 2.07054 -1.05854 1.08325 -3.08081 -0.95874 -3.13330 -1.01418 1.10789 -1.03968 1.07944 -3.08167 2.95832 -1.22205 0.87775 0.95509 3.05791 -1.12547 -1.19099 0.91183 3.01163 -3.13302 0.00640 -0.00385 3.13557 3.13333 -0.00381 0.00482 -3.13232 -0.00271 3.13869 3.14123 -0.00055 0.00074 -3.13916 3.13797 -0.00193 0.00801 -3.13340 -3.11549 0.02629 -0.00699 3.13291 3.11653 -0.02676 -2.64138 -0.53040 1.55406 0.51880 2.62978 -1.56895 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000032 0.004451 0.000867 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.164045e-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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 12 2 3 4 5 8 13 14 6 7 15 16 17 10 18 11 19 20 21 22 10 11 12 23 24 25 26 27 1.4254 1.5559 1.5322 1.5263 1.5277 1.103 1.1064 1.4035 1.4103 1.0989 1.105 1.0997 1.4119 1.0952 1.4131 1.096 1.1046 1.1038 1.103 1.4189 1.4196 1.5191 1.0968 1.0967 1.1042 1.1041 1.1074 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 1 3 3 4 2 2 2 8 8 13 2 2 6 2 2 2 15 15 16 4 4 10 4 4 11 3 3 3 20 20 21 10 10 11 6 6 9 7 7 9 9 9 9 25 25 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 3 4 5 4 5 5 8 13 14 13 14 14 6 7 7 15 16 17 16 17 17 10 18 18 11 19 19 20 21 22 21 22 22 11 12 12 9 23 23 9 24 24 25 26 27 26 27 27 109.0106 111.7957 107.9908 109.8897 109.1813 108.9205 110.9378 103.8644 108.9233 110.7685 112.4404 109.5475 116.7231 121.9888 121.2839 106.8236 112.042 106.3429 110.7323 109.606 111.1071 119.0456 116.5344 124.4199 118.9788 121.5769 119.4438 109.7307 112.0104 108.1786 108.4194 109.3631 109.1082 118.184 120.9675 120.8401 121.3339 119.3915 119.2746 121.1718 119.3747 119.4535 111.6738 111.4612 110.976 108.0422 107.2543 107.2181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 4 4 4 5 5 5 1 1 3 3 5 5 1 1 1 3 3 3 4 4 4 2 2 2 13 13 13 14 14 14 2 2 7 7 2 2 6 6 4 4 18 18 4 4 19 19 11 11 12 12 10 10 12 12 10 10 10 11 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 8 13 14 8 13 14 8 13 14 6 7 6 7 6 7 15 16 17 15 16 17 15 16 17 20 21 22 20 21 22 20 21 22 10 18 10 18 11 19 11 19 9 23 9 23 9 24 9 24 6 23 6 23 7 24 7 24 25 26 27 25 26 -57.2901 61.7547 178.4301 65.5488 -175.4065 -58.731 -175.0481 -56.0033 60.6721 -0.6693 -179.9358 -121.8508 58.8827 118.5868 -60.6797 61.9625 -176.6102 -55.0367 -179.6398 -58.2125 63.3609 -59.6382 61.7891 -176.6374 169.6578 -69.8747 50.4152 54.8548 175.3222 -64.3878 -68.0865 52.3809 172.6708 -179.5059 0.3912 -0.2339 179.6632 179.523 -0.2205 0.2897 -179.4539 -0.1497 179.8433 179.9618 -0.0452 0.0361 -179.8673 179.7853 -0.1182 0.4599 -179.5331 -178.4976 1.5094 -0.4015 179.5019 178.5574 -1.5392 -151.347 -30.3934 89.0363 29.7232 150.6768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:8,12,5,3,10,11,6,7,9,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.1/rA:27O1N4CC3CC3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s4;s3;;s6s9;s7s9;s9;s3;s3;s5;s5;s5;s6;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.397879 0.000000 2.326527 1.524743 0.000000 2.368720 1.454276 2.479018 0.000000 2.326700 1.524814 2.466388 2.478740 0.000000 2.683565 2.467742 3.537848 1.394837 3.554844 0.000000 3.667067 2.467365 3.059270 1.394765 3.038488 2.415864 0.000000 2.810399 2.476685 1.513064 2.920453 3.807391 3.526109 3.583723 0.000000 4.946359 4.243983 5.031443 2.789707 5.030596 2.415936 2.415973 4.996706 0.000000 4.077949 3.746772 4.701273 2.415989 4.713636 1.394891 2.789683 4.544595 1.394812 0.000000 4.782848 3.746519 4.352520 2.415936 4.337509 2.789654 1.394901 4.589393 1.394837 2.415912 0.000000 6.397487 5.735195 6.476874 4.280919 6.475482 3.781423 3.781827 6.335875 1.491213 2.499552 2.500135 0.000000 2.493643 2.117783 1.096183 3.387619 2.618166 4.380216 4.048540 2.160291 6.060301 5.640270 5.386722 7.524108 0.000000 3.271149 2.138890 1.094379 2.747158 2.684512 4.007297 2.793797 2.177390 5.008751 4.982914 4.071350 6.391588 1.787459 0.000000 2.603809 2.124275 3.406778 2.661491 1.093895 3.439441 3.274270 4.590572 4.883767 4.495933 4.370906 6.260453 3.617200 3.673359 0.000000 3.271185 2.143733 2.672389 2.770836 1.092376 4.047302 2.801419 4.092931 5.042328 5.025386 4.089230 6.426106 2.938385 2.424370 1.807865 0.000000 2.471762 2.129787 2.673484 3.392618 1.094110 4.378828 4.056161 4.044353 6.060077 5.637521 5.390742 7.522260 2.353230 3.033535 1.797814 1.799543 0.000000 2.349846 2.726219 3.810723 2.179247 3.840760 1.085841 3.415582 3.674907 3.382909 2.127602 3.874789 4.626463 4.466796 4.515252 3.669402 4.559953 4.463888 0.000000 4.077885 2.710783 2.959896 2.170438 2.923423 3.410365 1.086109 3.762605 3.389427 3.875501 2.137353 4.636505 3.848157 2.344071 3.374828 2.323116 3.861900 4.333486 0.000000 3.756356 3.429425 2.141900 3.947568 4.598061 4.600034 4.426517 1.095403 5.895775 5.545259 5.402129 7.169586 2.472904 2.539887 5.487041 4.763504 4.691671 4.745763 4.429018 0.000000 3.327107 2.803830 2.179730 2.668767 4.207132 3.129999 3.108082 1.094282 4.189052 3.874359 3.856609 5.432413 3.085785 2.516518 4.871488 4.376517 4.682196 3.488345 3.445640 1.757814 0.000000 2.480751 2.720202 2.183133 3.233240 4.114024 3.476999 4.203498 1.094324 5.306384 4.576281 5.149941 6.633954 2.546178 3.099652 4.756422 4.644435 4.241763 3.297441 4.559918 1.762619 1.770826 0.000000 4.689696 4.613786 5.586436 3.396472 5.606226 2.147768 3.876510 5.275848 2.161681 1.086880 3.405266 2.717648 6.475993 5.968513 5.298179 6.017197 6.471518 2.430072 4.962372 6.263023 4.610614 5.132030 0.000000 5.756346 4.613143 5.056761 3.396189 5.035096 3.876396 2.147478 5.344318 2.161858 3.405325 1.086799 2.718930 6.078288 4.570851 5.107852 4.580215 6.084456 4.961586 2.444333 6.035399 4.583745 6.024173 4.310924 0.000000 7.024485 6.215130 6.947398 4.786683 6.755703 4.524510 4.024821 6.973593 2.145512 3.363981 2.654095 1.095353 7.989501 6.714065 6.518953 6.555469 7.837348 5.447841 4.702658 7.775835 6.091212 7.384944 3.702902 2.467884 0.000000 6.691559 6.214261 7.112932 4.785813 6.933107 4.026267 4.521738 6.956976 2.145146 2.656946 3.360757 1.095378 8.117291 7.149899 6.574551 7.010161 7.959450 4.693386 5.451957 7.854905 6.105506 7.108879 2.473764 3.698527 1.760788 0.000000 6.846353 6.197300 6.734649 4.769132 7.099693 4.262617 4.268260 6.375369 2.131164 3.011413 3.019343 1.094483 7.811561 6.636522 7.011272 7.035323 8.113202 5.062739 5.081007 7.103052 5.374835 6.687899 3.127918 3.141833 1.779192 1.779519 0.000000 1.8823243 0.5643696 0.5584114 -9.91483 -9.91349 -9.90656 -9.90150 -9.90058 -9.89004 -9.87481 -0.96149 -0.79720 -0.74531 -0.71193 -0.69158 -0.68498 -0.64620 -0.59982 -0.56975 -0.55520 -0.51984 -0.47501 -0.45226 -0.43484 -0.41856 -0.40946 -0.39611 -0.38825 -0.38364 -0.38111 -0.36538 -0.34679 -0.33616 -0.32763 -0.32185 -0.31992 -0.31161 -0.30579 -0.29301 -0.23500 -0.22337 -0.13554 -0.13231 -0.04398 -0.03740 0.06041 0.07098 0.08177 0.08913 0.09975 0.10667 0.11021 0.12264 0.13832 0.14944 0.15094 0.15279 0.15646 0.16202 0.16680 0.17434 0.18551 0.18980 0.19601 0.19919 0.20440 0.21806 0.22910 0.23359 0.24776 0.25521 0.26559 0.27160 0.27304 0.29296 0.30961 0.32220 0.32768 0.33404 0.33866 0.34422 0.36271 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143 144 145 146 147 148 149 150 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.66245 -14.11840 -9.93966 -9.93069 -9.92429 -9.91483 -9.91349 -9.90656 -9.90150 -9.90058 -9.89004 -9.87481 -0.96149 -0.79720 -0.74531 -0.71193 -0.69158 -0.68498 -0.64620 -0.59982 -0.56975 -0.55520 -0.51984 -0.47501 -0.45226 -0.43484 -0.41856 -0.40946 -0.39611 -0.38825 -0.38364 -0.38111 -0.36538 -0.34679 -0.33616 -0.32763 -0.32185 -0.31992 -0.31161 -0.30579 -0.29301 -0.23500 -0.22337 -0.13554 -0.13231 -0.04398 -0.03740 0.06041 0.07098 0.08177 0.08913 0.09975 0.10667 0.11021 0.12264 0.13832 0.14944 0.15094 0.15279 0.15646 0.16202 0.16680 0.17434 0.18551 0.18980 0.19601 0.19919 0.20440 0.21806 0.22910 0.23359 0.24776 0.25521 0.26559 0.27160 0.27304 0.29296 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3.569755 1.791364 0.000000 2.440647 2.676481 2.145194 3.305944 4.074911 3.589556 4.288373 1.103002 5.482285 4.729394 5.276694 6.838290 2.519571 3.087573 4.705287 4.665694 4.185924 3.322401 4.614082 1.801327 1.797763 0.000000 4.702333 4.671501 5.667591 3.418906 5.595622 2.171672 3.918274 5.463943 2.176754 1.096751 3.430700 2.758811 6.566784 6.002660 5.253543 5.999078 6.484230 2.569709 5.014178 6.487271 4.813370 5.310359 0.000000 5.871646 4.742845 5.136011 3.425388 5.111806 3.920701 2.172514 5.506723 2.179258 3.431735 1.096690 2.759982 6.141085 4.598906 5.211431 4.639305 6.163486 5.013667 2.489788 6.233972 4.774603 6.159785 4.340202 0.000000 7.165838 6.388965 7.080858 4.873989 6.872788 4.620443 4.116687 7.193288 2.183081 3.432814 2.722749 1.104228 8.116339 6.792244 6.653870 6.644954 7.962589 5.603472 4.808916 8.032506 6.330660 7.590240 3.755264 2.516028 0.000000 6.798649 6.364606 7.245262 4.869584 7.021545 4.115899 4.615682 7.181406 2.180320 2.723695 3.428131 1.104086 8.251244 7.228712 6.661278 7.074325 8.062293 4.872758 5.558881 8.117034 6.345400 7.322478 2.517375 3.751995 1.787041 0.000000 6.952955 6.348453 6.862460 4.844915 7.195803 4.350318 4.354270 6.593974 2.176783 3.083272 3.088218 1.107440 7.945076 6.714457 7.104766 7.126526 8.221949 5.223928 5.180981 7.373656 5.606285 6.908444 3.188428 3.199907 1.780781 1.780253 0.000000 1.8142577 0.5410567 0.5382454 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26403 LenC2= 5004 LenP2D= 17315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.16D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -518.902235171913 -518.857918624941 0.044316546972 -518.831029520750 0.026889104191 -518.500100471253 0.330929049497 -518.500054193304 0.000046277949 -518.062606736953 0.437447456351 -518.734805813463 -0.672199076510 -518.544489012147 0.190316801316 -519.239068821617 -0.694579809469 -519.236509280148 0.002559541468 -519.250117306030 -0.013608025882 -519.250556864305 -0.000439558274 -519.250604771961 -0.000047907656 -519.250610266481 -0.000005494519 -519.250610887286 -0.000000620805 -519.250610984553 -0.000000097268 -519.250610988948 -0.000000004395 -519.250610989574 -0.000000000626 -519.250610989614 -0.000000000040 -519.250610989608 0.000000000007 -519.250610990 20 5.173002860833e+02 -2.652502102848e+03 8.941491323569e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.57756086e-01 1.22276693e+00 9.14678021e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005542921 -0.029933864 -0.021013828 0.040473280 0.006405173 -0.012310271 -0.004814838 -0.001619983 0.009230689 -0.017397623 0.003123920 0.001861684 -0.009264746 0.004275921 0.004381161 0.004639306 -0.014765399 -0.008539451 0.001573066 0.009200805 0.005453620 0.001233958 -0.004920849 0.012937544 -0.016250688 -0.000462260 -0.000976901 0.003448910 -0.000738703 -0.000468494 0.004017435 0.006864848 0.003761070 -0.008657653 0.001914781 -0.002274692 0.001748410 0.000265975 -0.004961904 -0.001507224 0.006261682 0.008054572 -0.000879195 0.000064117 -0.002789053 -0.001348027 0.011724882 0.000167034 0.001829533 -0.003497440 0.000366686 0.011995781 0.002156800 -0.000590819 0.004797314 0.004967277 0.002013490 0.004065690 0.000576742 0.006450853 -0.006706479 0.000975869 0.001018339 0.002424881 0.000370394 -0.007762650 -0.003902274 -0.003864091 -0.002158098 -0.004311363 0.004013115 0.002248878 -0.003759935 0.004621606 0.002663695 -0.003431456 -0.004631883 -0.002542041 -0.005558986 -0.003349439 0.005778887 0.040473280 0.008398423 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -519.263535674184 -519.263552021307 -0.000016347123 -519.263550743272 0.000001278035 -519.263552295512 -0.000001552241 -519.263552319348 -0.000000023836 -519.263552322724 -0.000000003376 -519.263552323095 -0.000000000371 -519.263552323122 -0.000000000027 -519.263552323122 -0.000000000001 -519.263552323 9 5.165536101656e+02 -2.627281551256e+03 8.820213474123e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.677470 -14.121787 -9.941606 -9.935612 -9.927826 -9.921713 -9.918797 -9.911905 -9.906965 -9.901436 -9.896613 -9.879993 -0.940569 -0.786435 -0.739750 -0.705007 -0.687713 -0.679460 -0.635342 -0.598237 -0.563356 -0.550411 -0.513813 -0.472382 -0.444451 -0.427617 -0.418518 -0.406369 -0.392442 -0.387857 -0.377408 -0.376338 -0.360639 -0.345460 -0.338303 -0.328268 -0.322048 -0.316345 -0.312170 -0.304441 -0.294445 -0.231657 -0.221528 -0.145997 -0.143073 -0.046047 -0.039065 0.052046 0.065600 0.077381 0.085209 0.092637 0.097730 0.102476 0.117578 0.130609 0.135071 0.143714 0.150192 0.153840 0.158229 0.164719 0.167048 0.179942 0.185286 0.191449 0.194251 0.197511 0.202422 0.221312 0.232488 0.244508 0.246700 0.263368 0.264573 0.267728 0.290531 0.305709 0.306391 0.318840 0.328652 0.335939 0.338515 0.353990 0.361245 0.373664 0.385508 0.390589 0.397990 0.406603 0.426178 0.435795 0.448027 0.450655 0.476336 0.502276 0.512497 0.524570 0.539404 0.604848 0.613724 0.624783 0.650964 0.669313 0.670586 0.747914 0.754660 0.761259 0.767617 0.827521 0.837684 0.883719 0.891435 0.912788 0.928387 0.951555 0.961671 0.992870 1.012414 1.032438 1.044339 1.053987 1.067118 1.085615 1.100935 1.107050 1.117263 1.140692 1.173606 1.200091 1.209394 1.228257 1.273551 1.309925 1.372873 1.466908 1.582668 1.718671 22.312545 22.515934 22.554856 22.573708 22.577770 22.617000 22.642701 22.656555 22.708293 22.783244 31.497706 41.580324 29.121525 22.050330 15.954689 15.957536 15.955495 15.956613 15.954511 15.954966 15.954923 15.953785 15.956112 15.956447 2.049350 1.564326 2.137979 1.540141 1.469364 1.653213 1.487289 1.582115 1.505193 1.465413 1.463077 1.297483 1.273132 1.339348 1.315767 1.152426 1.220314 1.158622 1.117963 1.007301 1.201769 1.279609 1.386705 1.286039 1.428179 1.073776 1.408177 1.197240 1.554085 1.134080 1.242777 2.288361 2.269263 1.395381 1.452458 1.987337 1.308282 1.666167 1.478136 1.699805 1.546677 1.450756 1.296876 1.242335 1.904597 1.202168 1.249004 1.294559 1.238606 1.018762 1.027214 1.218273 1.067438 1.113359 1.001096 1.168280 1.230807 1.356085 1.294788 1.412155 1.385786 1.168257 1.194541 1.370021 1.521562 1.668308 2.050539 1.733859 1.644260 1.569420 1.343542 1.738844 1.387137 1.722456 2.205586 2.007000 1.946382 2.224262 1.808196 1.932405 1.722418 1.867623 1.969186 1.900327 2.034475 1.643250 1.660692 2.390622 2.585680 3.469683 2.376768 1.960682 2.312576 2.450719 2.312994 2.467760 2.422906 2.517281 2.731480 2.996862 3.076545 2.831428 2.853615 2.968166 2.999591 3.083215 3.009145 2.697472 2.934178 2.731896 2.666211 2.723398 2.758100 2.623281 2.541774 2.662517 2.682764 2.542443 2.587330 2.734473 2.581473 2.696370 2.784631 3.034343 4.648072 4.960752 57.405914 57.404331 57.410997 57.399923 57.407987 57.400836 57.383255 57.384583 57.397231 57.383908 80.065990 105.846379 5.165536101656D+02 PT987S 2017-07-30T16:51:53.000+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 O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.450742 -0.112455 -0.315559 0.468975 -0.582033 -0.385308 -0.346849 -0.703437 0.470914 -0.389027 -0.432173 -0.809899 0.246513 0.189350 0.264759 0.191634 0.258544 0.312587 0.232534 0.213551 0.227488 0.275563 0.243409 0.239976 0.224647 0.227823 0.239215 0.00000 -9.92171 -9.91880 -9.91191 -9.90697 -9.90144 -9.89661 -9.87999 -0.94057 -0.78644 -0.73975 -0.70501 -0.68771 -0.67946 -0.63534 -0.59824 -0.56336 -0.55041 -0.51381 -0.47238 -0.44445 -0.42762 -0.41852 -0.40637 -0.39244 -0.38786 -0.37741 -0.37634 -0.36064 -0.34546 -0.33830 -0.32827 -0.32205 -0.31635 -0.31217 -0.30444 -0.29445 -0.23166 -0.22153 -0.14600 -0.14307 -0.04605 -0.03906 0.05205 0.06560 0.07738 0.08521 0.09264 0.09773 0.10248 0.11758 0.13061 0.13507 0.14371 0.15019 0.15384 0.15823 0.16472 0.16705 0.17994 0.18529 0.19145 0.19425 0.19751 0.20242 0.22131 0.23249 0.24451 0.24670 0.26337 0.26457 0.26773 0.29053 0.30571 0.30639 0.31884 0.32865 0.33594 0.33851 0.35399 0.36125 0.37366 0.38551 0.39059 0.39799 0.40660 0.42618 0.43579 0.44803 0.45066 0.47634 0.50228 0.51250 0.52457 0.53940 0.60485 0.61372 0.62478 0.65096 0.66931 0.67059 0.74791 0.75466 0.76126 0.76762 0.82752 0.83768 0.88372 0.89143 0.91279 0.92839 0.95155 0.96167 0.99287 1.01241 1.03244 1.04434 1.05399 1.06712 1.08561 1.10093 1.10705 1.11726 1.14069 1.17361 1.20009 1.20939 1.22826 1.27355 1.30993 1.37287 1.46691 1.58267 1.71867 22.31254 22.51593 22.55486 22.57371 22.57777 22.61700 22.64270 22.65656 22.70829 22.78324 31.49771 41.58032 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 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1.13792 0.48394 0.30272 0.44180 1.15961 0.83060 0.84139 0.83032 0.97647 0.96545 0.98179 0.21049 0.14464 0.17428 1.17444 0.81406 0.74291 0.60913 0.90493 0.92481 0.76478 0.18095 0.12457 0.05806 1.17444 0.81389 0.76139 0.37516 0.77897 0.91737 0.85372 -0.18065 -0.06989 0.13295 1.17436 0.81413 0.74408 0.67963 0.95419 0.80331 0.89930 0.22361 0.10130 0.18697 1.17439 0.81399 0.75442 0.56278 0.92818 0.89219 0.79366 0.06384 0.19002 0.21687 1.17435 0.81406 0.75066 0.51564 0.92329 0.88846 0.81398 0.08524 0.16326 0.21210 1.17421 0.81436 0.72438 0.69024 0.92628 0.88289 0.91346 0.20456 0.15373 0.19710 1.17444 0.81405 0.75945 0.39302 0.90032 0.87332 0.79269 -0.12227 -0.12416 0.09346 1.17440 0.81404 0.75080 0.56038 0.91916 0.88486 0.80595 0.09775 0.16073 0.21162 1.17439 0.81404 0.74987 0.56365 0.91204 0.88933 0.80982 0.10410 0.15895 0.22717 1.17419 0.81433 0.72355 0.73010 0.87073 0.93253 0.92846 0.14657 0.24685 0.23893 0.51288 0.25383 0.51567 0.28845 0.50863 0.22422 0.51184 0.28847 0.50918 0.23972 0.49878 0.18411 0.51563 0.25649 0.50838 0.28136 0.50957 0.26632 0.50037 0.23003 0.51548 0.25023 0.51600 0.25249 0.51013 0.26517 0.50976 0.26220 0.50668 0.25587 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.443995 -0.115025 -0.298642 0.442635 -0.580874 -0.390325 -0.341035 -0.681205 0.445690 -0.379700 -0.403346 -0.806220 0.233290 0.195885 0.267151 0.199693 0.251100 0.317105 0.227878 0.210257 0.224109 0.269599 0.234283 0.231515 0.224696 0.228037 0.237447 0.00000 -7.81430005e-01 1.28622149e+00 8.92648382e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9862 3.2692 2.2689 4.4476 -68.2375 -70.8416 -74.7513 8.8786 5.2068 -0.6990 3.0393 0.4352 -3.4745 8.8786 5.2068 -0.6990 -30.1401 3.0534 -6.2412 -7.1187 16.8765 14.1132 -2.0813 2.6534 -0.9139 -14.5909 -2155.1586 -466.7787 -474.4245 55.5053 11.4769 8.6663 21.9996 -10.3982 -3.6589 -448.9250 -456.4495 -152.2356 -11.3376 -4.3349 14.3096 0 -519.2635523 6.224E-9 6.823E-5 2.2596593,0.3235608,-2.58322,6.6010038,3.8711003,-0.5196554 C01 [X(C10H15N1O1)] -0.78143 1.2862215 0.8926484 @ -0.000014574 0.000092038 0.000094926 -0.000065658 -0.000313485 -0.000218269 0.000044074 0.000018110 0.000189772 0.000107852 -0.000002814 -0.000038235 0.000071712 0.000253772 -0.000039676 0.000107959 -0.000010964 0.000030443 -0.000132896 0.000003357 0.000014504 -0.000084462 0.000009585 0.000016479 -0.000096251 -0.000040666 -0.000023670 -0.000005655 0.000052550 0.000024469 0.000098437 0.000005853 -0.000007875 -0.000036732 0.000000284 -0.000010975 0.000002608 -0.000006906 -0.000044736 -0.000031192 0.000022786 -0.000004296 -0.000019252 -0.000041132 0.000017001 -0.000009757 -0.000014567 0.000001200 0.000018518 -0.000030246 -0.000005674 -0.000065167 0.000014377 -0.000004507 0.000029407 0.000017456 0.000014889 0.000035591 -0.000027945 0.000010846 0.000002648 0.000010989 0.000014829 0.000034324 -0.000019714 -0.000025954 0.000000229 -0.000025925 -0.000018901 0.000002185 0.000032824 0.000007552 0.000004447 0.000027877 0.000012670 0.000012037 -0.000022343 -0.000017540 -0.000010431 -0.000005153 0.000010726 150.11309999999997 AuxInfo=1/0/N:8,12,5,3,10,11,6,7,9,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.1/rA:27O1N4CC3CC3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s4;s3;;s6s9;s7s9;s9;s3;s3;s5;s5;s5;s6;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000149414 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:8,12,5,3,10,11,6,7,9,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.1/rA:27O1N4CC3CC3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s4;s3;;s6s9;s7s9;s9;s3;s3;s5;s5;s5;s6;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6386.inp" -scrdir="/scratch/" chk=000149414-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 000149414 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000483 0.000095 0.017729 0.007348 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.499795e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 709.4430489347 150 348 150 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:8,12,5,3,10,11,6,7,9,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.1/rA:27O1N4CC3CC3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s4;s3;;s6s9;s7s9;s9;s3;s3;s5;s5;s5;s6;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.425448 0.000000 2.428544 1.555949 0.000000 2.449785 1.532207 2.528001 0.000000 2.388602 1.526289 2.512185 2.488739 0.000000 2.693568 2.500340 3.591506 1.403549 3.529128 0.000000 3.773235 2.574149 3.106672 1.410339 3.085524 2.452511 0.000000 2.891243 2.540413 1.527692 3.048085 3.871647 3.675764 3.711634 0.000000 5.033376 4.362376 5.129631 2.831235 5.080284 2.467875 2.467546 5.194292 0.000000 4.103395 3.806859 4.769456 2.426424 4.705701 1.411875 2.821537 4.718215 1.418947 0.000000 4.877151 3.857234 4.419875 2.432470 4.387274 2.824033 1.413073 4.746911 1.419626 2.435476 0.000000 6.504528 5.881065 6.597664 4.350066 6.559219 3.860623 3.859968 6.550823 1.519057 2.557174 2.556149 0.000000 2.610819 2.111885 1.102992 3.432391 2.624679 4.438578 4.079485 2.178402 6.155314 5.712596 5.441670 7.644007 0.000000 3.375200 2.182160 1.106447 2.745947 2.744770 4.019188 2.782434 2.201937 5.052839 5.002369 4.084354 6.458777 1.804849 0.000000 2.612147 2.123218 3.450554 2.673405 1.098914 3.387165 3.348885 4.653691 4.931746 4.466579 4.440013 6.346695 3.623596 3.735135 0.000000 3.365945 2.194613 2.763351 2.772929 1.104961 4.023388 2.829533 4.211761 5.074116 5.008339 4.120289 6.490847 2.980127 2.533528 1.813353 0.000000 2.547972 2.117443 2.718601 3.421866 1.099727 4.377190 4.106242 4.090595 6.124493 5.651087 5.447317 7.618420 2.361165 3.102925 1.796674 1.818110 0.000000 2.191782 2.610914 3.756202 2.131364 3.687951 1.095168 3.415559 3.730086 3.484437 2.222795 3.917269 4.776856 4.416077 4.437485 3.486118 4.428404 4.328071 0.000000 4.200440 2.819784 2.994432 2.192977 2.997287 3.451287 1.096015 3.860175 3.452984 3.917442 2.172708 4.727996 3.855304 2.324562 3.488982 2.390182 3.925167 4.318095 0.000000 3.836574 3.492995 2.166449 4.084519 4.661849 4.767072 4.572294 1.104638 6.128544 5.749807 5.591206 7.426091 2.482380 2.594129 5.549414 4.894146 4.727228 4.817989 4.541669 0.000000 3.397519 2.893533 2.194539 2.808848 4.293853 3.295516 3.263414 1.103753 4.412586 4.069867 4.044756 5.666859 3.107226 2.530320 4.963986 4.517393 4.749644 3.572411 3.569755 1.791364 0.000000 2.440647 2.676481 2.145194 3.305944 4.074912 3.589557 4.288374 1.103002 5.482285 4.729395 5.276694 6.838290 2.519571 3.087573 4.705287 4.665693 4.185924 3.322401 4.614082 1.801327 1.797763 0.000000 4.702333 4.671501 5.667591 3.418907 5.595622 2.171672 3.918274 5.463943 2.176754 1.096751 3.430700 2.758811 6.566784 6.002660 5.253543 5.999077 6.484230 2.569710 5.014178 6.487271 4.813370 5.310359 0.000000 5.871646 4.742845 5.136011 3.425388 5.111805 3.920701 2.172514 5.506723 2.179258 3.431735 1.096690 2.759982 6.141084 4.598906 5.211431 4.639304 6.163486 5.013668 2.489787 6.233972 4.774603 6.159785 4.340202 0.000000 7.165837 6.388964 7.080857 4.873988 6.872787 4.620442 4.116687 7.193287 2.183080 3.432813 2.722748 1.104227 8.116338 6.792244 6.653870 6.644953 7.962589 5.603472 4.808915 8.032506 6.330659 7.590240 3.755264 2.516028 0.000000 6.798649 6.364607 7.245263 4.869585 7.021546 4.115900 4.615682 7.181406 2.180320 2.723695 3.428131 1.104086 8.251244 7.228712 6.661279 7.074325 8.062293 4.872759 5.558881 8.117035 6.345400 7.322479 2.517375 3.751996 1.787041 0.000000 6.952955 6.348454 6.862460 4.844916 7.195803 4.350318 4.354270 6.593974 2.176783 3.083272 3.088218 1.107441 7.945076 6.714457 7.104767 7.126525 8.221949 5.223929 5.180981 7.373656 5.606285 6.908444 3.188428 3.199907 1.780780 1.780252 0.000000 C10H15NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:8,12,5,3,10,11,6,7,9,4,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.1/rA:27O1N4CC3CC3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s4;s3;;s6s9;s7s9;s9;s3;s3;s5;s5;s5;s6;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8142576 0.5410567 0.5382454 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26403 LenC2= 5004 LenP2D= 17315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.16D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -518.926370919001 -518.923201904862 0.003169014139 -518.967754347321 -0.044552442459 -514.739987519717 4.227766827604 -519.091522838333 -4.351535318616 -519.184846532837 -0.093323694504 -519.204211467958 -0.019364935121 -519.262298619766 -0.058087151807 -519.263154222238 -0.000855602473 -519.263426285502 -0.000272063264 -519.263477233828 -0.000050948326 -519.263483699198 -0.000006465370 -519.263558338212 -0.000074639014 -519.263558195061 0.000000143151 -519.263558607785 -0.000000412724 -519.263558647440 -0.000000039655 -519.263558658193 -0.000000010753 -519.263558658812 -0.000000000619 -519.263558658905 -0.000000000093 -519.263558658912 -0.000000000007 -519.263558658906 0.000000000007 -519.263558659 21 5.165535447979e+02 -2.627281557755e+03 8.820214053640e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862810. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.63D-15 1.19D-09 XBig12= 2.39D+02 7.15D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.63D-15 1.19D-09 XBig12= 5.48D+01 1.29D+00. 81 vectors produced by pass 2 Test12= 5.63D-15 1.19D-09 XBig12= 2.03D-01 5.42D-02. 81 vectors produced by pass 3 Test12= 5.63D-15 1.19D-09 XBig12= 4.69D-05 7.36D-04. 41 vectors produced by pass 4 Test12= 5.63D-15 1.19D-09 XBig12= 4.03D-09 7.40D-06. 3 vectors produced by pass 5 Test12= 5.63D-15 1.19D-09 XBig12= 2.98D-13 6.88D-08. 2 vectors produced by pass 6 Test12= 5.63D-15 1.19D-09 XBig12= 1.85D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 370 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.165 4.250 100.405 -2.718 15.128 99.962 254.531 5.361 182.985 -14.531 61.327 190.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1131.400S 2017-07-30T16:56:48.000+02:00 -18.67745 -14.12178 -9.94160 -9.93561 -9.92783 -9.92172 -9.91880 -9.91191 -9.90698 -9.90144 -9.89661 -9.88000 -0.94057 -0.78644 -0.73975 -0.70501 -0.68771 -0.67946 -0.63534 -0.59824 -0.56335 -0.55041 -0.51382 -0.47238 -0.44445 -0.42762 -0.41852 -0.40637 -0.39244 -0.38786 -0.37740 -0.37634 -0.36064 -0.34546 -0.33830 -0.32827 -0.32205 -0.31635 -0.31217 -0.30444 -0.29444 -0.23165 -0.22152 -0.14599 -0.14306 -0.04604 -0.03907 0.05206 0.06559 0.07738 0.08521 0.09264 0.09772 0.10248 0.11757 0.13061 0.13507 0.14371 0.15019 0.15384 0.15822 0.16472 0.16706 0.17994 0.18528 0.19145 0.19424 0.19751 0.20241 0.22131 0.23249 0.24451 0.24670 0.26338 0.26457 0.26772 0.29054 0.30572 0.30640 0.31885 0.32865 0.33591 0.33846 0.35400 0.36127 0.37364 0.38553 0.39051 0.39794 0.40656 0.42619 0.43579 0.44801 0.45065 0.47631 0.50229 0.51251 0.52458 0.53941 0.60485 0.61374 0.62480 0.65099 0.66941 0.67061 0.74795 0.75469 0.76127 0.76766 0.82753 0.83769 0.88372 0.89143 0.91278 0.92839 0.95155 0.96168 0.99286 1.01242 1.03244 1.04434 1.05400 1.06712 1.08562 1.10093 1.10705 1.11726 1.14069 1.17359 1.20011 1.20940 1.22824 1.27354 1.30993 1.37289 1.46692 1.58268 1.71868 22.31254 22.51593 22.55485 22.57371 22.57777 22.61700 22.64270 22.65655 22.70829 22.78324 31.49771 41.58035 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.444100 -0.115049 -0.298669 0.442722 -0.580823 -0.390041 -0.340929 -0.681298 0.445552 -0.379700 -0.403270 -0.806274 0.233294 0.195904 0.267117 0.199686 0.251095 0.316903 0.227860 0.210286 0.224128 0.269607 0.234273 0.231484 0.224713 0.228058 0.237470 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.444100 -0.115049 0.130529 0.442722 0.137075 -0.073137 -0.113069 0.022724 0.445552 -0.145427 -0.171786 -0.116034 0.00000 -7.78910662e-01 9.94445306e-01 1.21060414e+00 1.55165320e+02 4.24966203e+00 1.00404584e+02 -2.71795460e+00 1.51277255e+01 9.99621151e+01 -17.9204 0.0003 0.0004 0.0005 3.4998 12.3757 54.9551 58.3970 70.2990 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.6611 57.6789 70.2590 121.7493 186.4732 206.3942 219.8318 244.1305 250.7457 320.9489 344.2359 362.1395 376.2163 414.9515 460.4325 474.8900 508.7852 565.2131 619.0120 631.7269 720.7648 771.5103 789.7678 816.8037 838.4400 855.4061 866.3095 942.1128 952.7693 986.2028 997.8521 1006.8342 1009.3319 1047.6725 1061.8367 1091.7045 1107.8257 1116.8575 1153.6610 1174.3025 1190.0519 1218.2850 1281.0172 1291.2295 1339.0258 1376.3016 1382.5673 1396.3647 1398.2245 1408.4753 1439.1689 1455.5253 1458.8320 1462.6044 1473.6288 1476.0219 1485.7492 1491.7977 1598.4492 1614.2301 2976.5503 2993.3329 2996.3266 3006.3090 3057.9037 3079.4617 3086.9192 3095.4192 3110.0939 3117.2981 3120.9827 3126.7194 3144.7790 3154.1350 3155.7649 1.0507 3.2050 3.1238 2.5253 1.6898 2.9506 1.5563 1.1654 2.5361 3.8993 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