Gaussian 09 GINC-KIMIK2027 CBGUSER 000141616 EM64L-G09RevD.01 14-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 138.1024 0 1 AuxInfo=1/0/N:4,5,6,10,11,8,9,3,7,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4,11.1/rA:24O1N4C3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30309.inp" -scrdir="/scratch/" chk=000141616.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 000141616 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 7 3 4 5 6 7 8 12 13 14 15 16 17 18 19 20 9 10 21 11 22 11 23 24 1.2831 1.5307 1.526 1.5262 1.5273 1.3559 1.361 1.0957 1.0972 1.0957 1.095 1.0959 1.0912 1.0907 1.0954 1.0948 1.3949 1.3948 1.0797 1.3948 1.089 1.3947 1.0864 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 7 2 2 2 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 1 1 3 3 3 10 7 7 11 8 8 11 9 9 10 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 5 6 5 6 6 7 8 8 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 9 9 10 21 21 11 22 22 11 23 23 10 24 24 108.7529 108.7693 112.2091 110.8484 108.154 108.1213 119.4088 115.021 125.5702 110.4064 107.0426 110.2153 106.9611 115.2233 106.5531 109.1092 107.346 112.2341 108.7916 112.007 107.1768 111.9349 107.9144 108.404 107.9034 111.041 109.5773 123.8485 118.8921 117.2594 117.1582 129.1152 113.7266 120.0058 121.5861 118.4081 120.0048 120.1238 119.8714 120.0016 120.0235 119.9749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 1 1 3 3 3 3 21 21 7 7 22 22 8 8 23 23 2 2 2 2 2 2 2 2 2 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 8 7 8 7 8 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 9 1 9 10 21 10 21 11 22 11 22 11 23 11 23 10 24 10 24 9 24 9 24 179.9983 0.0056 59.1789 -120.8138 -60.3964 119.6109 64.4233 -179.4988 -64.0039 -176.0453 -59.9674 55.5274 -57.6777 58.4002 173.8951 43.8495 161.5837 -80.9047 -75.6721 42.0621 159.5737 165.9404 -76.3254 41.1862 73.1314 -168.2829 -49.6826 -166.9141 -48.3284 70.2719 -46.8218 71.7638 -169.6358 0.0119 179.9961 -179.9962 -0.0121 179.9996 -0.0847 0.0074 179.9231 179.9976 -0.0074 0.0127 -179.9923 -0.0033 179.9862 -179.9319 0.0577 -0.0095 179.9992 179.9954 0.0041 0.0047 179.996 -179.9849 0.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 4156 LenP2D= 14888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.43D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00238 0.00393 0.01218 0.01906 0.02156 0.02157 0.02158 0.02158 0.02256 0.02400 0.02573 0.04022 0.04911 0.05324 0.05509 0.05883 0.05916 0.05978 0.06038 0.06283 0.06561 0.14457 0.15319 0.15527 0.15856 0.15974 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16071 0.16149 0.17179 0.18460 0.21933 0.22527 0.23557 0.25293 0.29025 0.29820 0.30160 0.33653 0.33867 0.34013 0.34121 0.34173 0.34224 0.34232 0.34459 0.34774 0.34849 0.34897 0.35244 0.35283 0.36298 0.42276 0.44808 0.45349 0.46257 0.47899 0.50914 0.62093 0.71126 RFO step: Lambda=-1.14296487D-06. 1 2 3 0.00124402 0.00000140 0.00000000 0.00000131 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.49697 2.89059 2.86239 2.90481 2.90499 2.76019 2.66712 2.07880 2.08170 2.07867 2.07984 2.08442 2.08865 2.08828 2.08486 2.07952 2.73507 2.66572 2.07017 2.64861 2.07089 2.68784 2.06810 2.07350 1.97817 1.89966 1.89979 1.89347 1.89285 1.89859 2.01929 2.11068 2.15321 1.91253 1.88436 1.91241 1.91638 1.92117 1.91661 1.88524 1.90005 1.84612 1.93790 1.93956 1.95111 1.84621 1.89989 1.88509 1.95065 1.94029 1.93784 2.14472 2.14850 1.98997 2.09284 2.12587 2.06448 2.14041 2.02620 2.11658 2.07522 2.09599 2.11198 2.11473 2.08433 2.08413 -3.14143 -0.00007 1.03325 -2.10858 -1.03362 2.10774 1.05337 3.14004 -1.05625 -3.11782 -1.03114 1.05575 -1.05836 1.02831 3.11520 1.09325 -3.08398 -0.98477 -1.06652 1.03943 3.13864 -3.12232 -1.01637 1.08284 0.98349 3.08212 -1.09537 -3.14023 -1.04160 1.06409 -1.08405 1.01458 3.12028 -0.00006 3.14092 -3.14141 -0.00043 -3.14112 0.00008 0.00022 3.14141 3.14143 -0.00038 0.00045 -3.14136 0.00001 3.14122 -3.14120 0.00001 -0.00027 3.14133 3.14156 -0.00003 0.00002 -3.14158 -3.14119 0.00040 0.00045 -0.00015 -0.00009 0.00005 0.00008 0.00016 0.00015 -0.00002 0.00001 0.00003 -0.00015 0.00020 -0.00020 -0.00010 0.00008 -0.00004 0.00008 0.00003 0.00004 0.00001 0.00000 0.00009 0.00002 0.00001 0.00012 -0.00005 -0.00007 -0.00010 -0.00004 0.00015 -0.00011 0.00016 -0.00005 -0.00006 0.00004 -0.00005 0.00001 0.00005 0.00000 -0.00007 0.00001 -0.00004 0.00003 -0.00001 0.00008 -0.00004 0.00000 -0.00003 0.00008 -0.00003 0.00002 0.00006 -0.00008 0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00008 0.00008 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 0.00005 0.00005 0.00005 0.00002 0.00001 0.00009 -0.00004 -0.00004 0.00003 -0.00001 -0.00002 0.00006 -0.00008 -0.00001 -0.00001 -0.00001 0.00007 0.00007 -0.00007 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00022 -0.00007 -0.00022 -0.00016 0.00017 0.00000 -0.00001 0.00000 0.00003 0.00007 0.00000 -0.00010 -0.00002 -0.00002 0.00009 0.00020 0.00009 0.00003 0.00008 -0.00001 0.00003 0.00002 0.00003 -0.00013 -0.00006 0.00001 -0.00006 0.00004 0.00022 -0.00009 -0.00011 0.00019 -0.00008 -0.00004 -0.00008 0.00004 0.00002 0.00014 0.00003 0.00008 -0.00017 0.00008 -0.00085 0.00081 -0.00017 0.00003 0.00012 0.00031 -0.00030 0.00001 0.00014 0.00009 -0.00023 -0.00004 -0.00006 0.00010 0.00006 -0.00009 0.00002 -0.00005 0.00000 0.00005 0.00006 0.00000 -0.00007 -0.00013 0.00006 0.00007 0.00027 -0.00016 0.00003 0.00031 0.00029 0.00038 0.00010 0.00008 0.00018 0.00035 0.00033 0.00043 0.00025 0.00041 0.00131 0.00049 0.00065 0.00155 0.00035 0.00051 0.00141 -0.00023 0.00005 0.00015 -0.00036 -0.00008 0.00002 -0.00029 0.00000 0.00010 -0.00006 0.00044 -0.00026 0.00024 -0.00028 -0.00009 -0.00007 0.00012 0.00023 0.00027 -0.00027 -0.00023 -0.00009 0.00005 -0.00027 -0.00013 0.00013 0.00007 0.00009 0.00003 0.00006 0.00012 -0.00008 -0.00002 0.00065 -0.00077 -0.00011 0.00054 0.00050 0.00023 0.00031 -0.00003 0.00004 0.00004 -0.00051 0.00056 -0.00040 -0.00026 0.00029 -0.00026 -0.00002 -0.00005 0.00011 -0.00010 0.00004 0.00017 0.00004 -0.00001 0.00048 -0.00022 -0.00027 -0.00056 -0.00027 0.00087 -0.00008 0.00045 -0.00037 -0.00024 0.00037 -0.00016 0.00000 0.00026 -0.00022 -0.00071 0.00017 0.00022 -0.00007 0.00074 -0.00036 0.00011 0.00016 -0.00062 0.00065 -0.00035 0.00002 0.00012 -0.00050 0.00038 -0.00001 0.00026 -0.00025 -0.00014 0.00018 -0.00005 0.00021 -0.00015 -0.00006 -0.00007 -0.00001 0.00008 0.00061 0.00059 0.00115 0.00114 0.00039 0.00037 -0.00031 -0.00023 -0.00037 -0.00066 -0.00059 -0.00073 -0.00009 -0.00001 -0.00016 0.00195 0.00154 0.00133 0.00186 0.00145 0.00123 0.00201 0.00160 0.00138 -0.00092 -0.00001 -0.00025 -0.00067 0.00024 0.00000 -0.00100 -0.00009 -0.00033 -0.00008 0.00003 -0.00007 0.00005 -0.00008 0.00014 -0.00010 0.00012 0.00010 0.00024 -0.00001 0.00012 0.00011 0.00033 -0.00010 0.00011 0.00003 0.00004 -0.00012 -0.00010 -0.00007 -0.00009 -0.00029 -0.00031 0.00066 -0.00055 -0.00018 0.00032 0.00034 0.00040 0.00031 -0.00004 0.00004 0.00007 -0.00045 0.00056 -0.00050 -0.00027 0.00027 -0.00017 0.00017 0.00004 0.00014 -0.00002 0.00003 0.00020 0.00006 0.00002 0.00034 -0.00028 -0.00026 -0.00062 -0.00023 0.00109 -0.00017 0.00035 -0.00018 -0.00032 0.00032 -0.00024 0.00004 0.00027 -0.00009 -0.00068 0.00025 0.00004 0.00001 -0.00010 0.00045 -0.00006 0.00019 -0.00051 0.00096 -0.00066 0.00004 0.00026 -0.00041 0.00015 -0.00005 0.00020 -0.00015 -0.00007 0.00010 -0.00003 0.00016 -0.00015 -0.00001 0.00000 -0.00001 0.00001 0.00047 0.00065 0.00123 0.00140 0.00023 0.00040 0.00000 0.00006 0.00001 -0.00057 -0.00051 -0.00056 0.00026 0.00032 0.00027 0.00220 0.00195 0.00264 0.00234 0.00209 0.00278 0.00236 0.00211 0.00279 -0.00115 0.00005 -0.00010 -0.00103 0.00016 0.00002 -0.00129 -0.00010 -0.00024 -0.00014 0.00047 -0.00032 0.00029 -0.00036 0.00005 -0.00017 0.00024 0.00033 0.00051 -0.00028 -0.00010 0.00002 0.00037 -0.00037 -0.00002 0.00016 0.00011 -0.00003 -0.00007 -0.00002 0.00003 -0.00037 -0.00033 2.49763 2.89004 2.86221 2.90513 2.90532 2.76059 2.66743 2.07876 2.08174 2.07873 2.07939 2.08498 2.08815 2.08801 2.08512 2.07934 2.73524 2.66576 2.07031 2.64859 2.07092 2.68804 2.06816 2.07353 1.97851 1.89938 1.89953 1.89285 1.89261 1.89968 2.01912 2.11103 2.15304 1.91221 1.88468 1.91217 1.91642 1.92145 1.91653 1.88456 1.90029 1.84616 1.93791 1.93946 1.95156 1.84615 1.90009 1.88459 1.95160 1.93964 1.93787 2.14498 2.14809 1.99011 2.09278 2.12607 2.06433 2.14034 2.02630 2.11655 2.07538 2.09584 2.11197 2.11473 2.08432 2.08414 -3.14095 0.00058 1.03448 -2.10718 -1.03339 2.10814 1.05336 3.14010 -1.05625 -3.11838 -1.03165 1.05519 -1.05810 1.02863 3.11547 1.09545 -3.08203 -0.98214 -1.06418 1.04152 3.14142 -3.11996 -1.01426 1.08564 0.98234 3.08216 -1.09547 -3.14127 -1.04144 1.06411 -1.08534 1.01449 3.12004 -0.00020 3.14139 3.14145 -0.00014 -3.14148 0.00012 0.00005 -3.14153 -3.14142 0.00013 0.00017 -3.14147 0.00002 -3.14159 -3.14158 -0.00001 -0.00011 3.14144 3.14153 -0.00011 0.00000 -3.14154 -3.14156 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000450 0.000072 0.006133 0.001244 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.268918e-06 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 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 7 3 4 5 6 7 8 12 13 14 15 16 17 18 19 20 9 10 21 11 22 11 23 24 1.3213 1.5296 1.5147 1.5372 1.5373 1.4606 1.4114 1.1001 1.1016 1.1 1.1006 1.103 1.1053 1.1051 1.1033 1.1004 1.4473 1.4106 1.0955 1.4016 1.0959 1.4223 1.0944 1.0973 -DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 3 3 3 4 4 5 2 2 7 2 2 2 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 1 1 3 3 3 10 7 7 11 8 8 11 9 9 10 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 5 6 5 6 6 7 8 8 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 9 9 10 21 21 11 22 22 11 23 23 10 24 24 113.3408 108.8423 108.8498 108.4876 108.452 108.7815 115.6969 120.933 123.3701 109.5796 107.966 109.573 109.8006 110.0751 109.8137 108.0165 108.8646 105.7748 111.0335 111.1285 111.7905 105.7801 108.8558 108.008 111.7637 111.1705 111.03 122.8834 123.0999 114.0167 119.9107 121.8032 118.2861 122.6362 116.0925 121.2712 118.9012 120.0913 121.0075 121.165 119.4231 119.4118 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-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 = 0.0|-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 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 1 1 3 3 3 3 21 21 7 7 22 22 8 8 23 2 2 2 2 2 2 2 2 2 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 8 7 8 7 8 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 9 1 9 10 21 10 21 11 22 11 22 11 23 11 23 10 24 10 24 9 24 9 -179.9906 -0.0041 59.2007 -120.8128 -59.2219 120.7646 60.3534 179.9112 -60.5189 -178.6378 -59.08 60.4899 -60.6398 58.918 178.4879 62.6388 -176.6991 -56.4234 -61.1072 59.5548 179.8306 -178.8956 -58.2335 62.0422 56.3497 176.5923 -62.7601 -179.9221 -59.6795 60.9681 -62.1113 58.1313 178.779 -0.0035 179.9614 180.0104 -0.0247 -179.9729 0.0043 0.0126 -180.0102 -180.0092 -0.0219 0.026 -179.9867 0.0003 -180.0214 -179.9777 0.0006 -0.0155 179.9847 179.9979 -0.002 0.0011 -179.9991 -179.977 -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 = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:4,5,6,10,11,8,9,3,7,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4,11.1/rA:24O1N4C3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.834933 0.000000 2.328756 1.530682 0.000000 4.321959 1.525995 2.484657 0.000000 2.917358 1.526169 2.485052 2.513078 0.000000 2.997895 1.527272 2.538275 2.472554 2.472183 0.000000 1.283108 2.493970 1.355944 3.757310 2.992864 3.072189 0.000000 3.593498 2.440780 1.360968 2.605510 3.490120 3.527758 2.416144 0.000000 2.306910 3.763755 2.348854 4.824922 4.283680 4.366536 1.394946 2.789703 0.000000 4.072756 3.728688 2.351765 3.993957 4.644628 4.698173 2.789815 1.394840 2.415846 0.000000 3.576605 4.243485 2.713526 4.919022 4.965567 5.038217 2.416076 2.415906 1.394816 1.394740 0.000000 4.736121 2.166827 2.762395 1.095676 3.466892 2.692566 4.046061 2.580795 4.965099 3.865639 4.892701 0.000000 4.925827 2.124628 3.422912 1.097235 2.711570 2.647547 4.587295 3.697946 5.767732 5.089063 5.974437 1.762344 0.000000 4.731902 2.164431 2.756052 1.095701 2.724497 3.434735 4.040136 2.572540 4.958052 3.857232 4.884642 1.850481 1.757706 0.000000 3.220774 2.149995 2.580510 2.875399 1.095028 3.414574 3.066980 3.346298 4.137361 4.348354 4.676314 3.860243 3.256778 2.663663 0.000000 3.929050 2.127789 3.401823 2.579481 1.095899 2.811136 4.053152 4.250655 5.357560 5.508391 5.971573 3.603399 2.327009 2.794720 1.781351 0.000000 2.421057 2.186390 2.927542 3.451805 1.091225 2.597749 2.961245 4.150482 4.268945 5.165245 5.213297 4.296204 3.594953 3.787350 1.812562 1.760142 0.000000 2.449430 2.183288 2.918287 3.434109 2.631412 1.090710 2.965896 4.129672 4.267288 5.144532 5.200407 3.748545 3.588255 4.289046 3.595794 3.093503 2.285748 0.000000 3.964234 2.135838 3.457552 2.579422 2.777515 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13240 0.85936 0.95233 0.87018 1.24475 1.06417 1.10161 0.45167 0.29591 0.43866 1.15946 0.83076 0.82649 0.82983 1.02248 0.97380 0.98974 0.23712 0.14196 0.17790 1.17427 0.81382 0.75631 0.27868 0.70178 0.98293 0.94704 -0.13711 -0.07854 0.28972 1.17430 0.81416 0.73830 0.71695 0.93836 0.75397 0.97928 0.24499 0.07262 0.22148 1.17429 0.81420 0.73940 0.70161 0.92784 0.95487 0.79197 0.17401 0.19595 0.11974 1.17429 0.81420 0.73909 0.70177 0.91444 0.96634 0.79499 0.15654 0.21504 0.11536 1.17429 0.81385 0.78281 0.16765 0.94793 0.88712 0.79094 0.01772 0.10002 0.17331 1.17427 0.81400 0.74865 0.49951 0.94911 0.93460 0.78838 -0.00445 0.14321 0.28299 1.17433 0.81399 0.75112 0.53688 0.92183 0.93446 0.78545 0.08901 0.13181 0.26626 1.17427 0.81415 0.74092 0.52925 0.90773 0.92728 0.82048 0.05966 0.11579 0.27325 1.17441 0.81409 0.75726 0.50100 0.94178 0.92809 0.74920 0.14154 -0.05942 0.25347 0.51045 0.21619 0.51549 0.23641 0.51081 0.21518 0.51037 0.22007 0.51681 0.26902 0.50170 0.18347 0.50227 0.17921 0.51600 0.26786 0.51125 0.22813 0.52587 0.22549 0.51525 0.23704 0.52227 0.25724 0.52245 0.25867 6.4443 5.1625 -0.0585 8.2574 -52.9965 -72.8396 -65.5839 2.4968 0.1075 0.1448 10.8102 -9.0329 -1.7773 2.4968 0.1075 0.1448 0.9400 30.6535 0.0146 0.8120 -4.0915 0.5754 8.3663 -4.6645 -0.0841 0.1226 -1213.3088 -685.1250 -219.1229 6.6141 0.5393 0.6979 0.0875 0.6284 0.5915 -300.9311 -268.0125 -149.1076 -0.3919 -0.0870 -0.3402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:4,5,6,10,11,8,9,3,7,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4,11.1/rA:24O1N4C3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.853972 0.000000 2.444400 1.529634 0.000000 4.359616 1.514713 2.543636 0.000000 2.886317 1.537160 2.494276 2.476663 0.000000 2.886917 1.537253 2.494468 2.476185 2.499518 0.000000 1.321342 2.531953 1.460630 3.868104 2.993399 2.993803 0.000000 3.736925 2.559544 1.411379 2.860936 3.599660 3.599488 2.528491 0.000000 2.435052 3.827830 2.439067 4.982179 4.324792 4.324625 1.447336 2.829655 0.000000 4.239523 3.852475 2.442838 4.270611 4.755227 4.754863 2.918206 1.410638 2.459840 0.000000 3.712918 4.331234 2.801925 5.143103 5.031723 5.031378 2.499448 2.439745 1.401583 1.422342 0.000000 4.798170 2.149712 2.793521 1.100054 3.441107 2.708338 4.160522 2.781370 5.116920 4.110910 5.103145 0.000000 4.896766 2.130072 3.473927 1.101587 2.671713 2.669693 4.655955 3.952751 5.892359 5.363388 6.178894 1.801279 0.000000 4.798359 2.149574 2.794698 1.099982 2.707567 3.440640 4.161393 2.783728 5.118612 4.113556 5.105469 1.802992 1.801365 0.000000 3.503980 2.149583 2.724490 2.695510 1.100604 3.447953 3.344046 3.509585 4.458861 4.585482 4.966566 3.707506 3.024000 2.458151 0.000000 3.692748 2.162398 3.450211 2.696294 1.103026 2.704482 3.987590 4.512694 5.369862 5.755276 6.096163 3.700684 2.418153 3.047526 1.816435 0.000000 2.052673 2.123259 2.638274 3.409367 1.105266 2.690520 2.544440 3.932016 3.869450 4.875254 4.830932 4.246948 3.664548 3.700486 1.819316 1.828496 0.000000 2.053492 2.123271 2.637896 3.408917 2.691165 1.105071 2.544407 3.931151 3.868612 4.874085 4.829781 3.700427 3.663303 4.246641 3.687408 3.036710 2.408159 0.000000 3.692280 2.162538 3.450450 2.696694 2.703610 1.103258 3.987487 4.513075 5.369482 5.755411 6.095986 3.050451 2.416775 3.700080 3.703420 2.438448 3.034565 1.828238 0.000000 3.506239 2.149428 2.725561 2.693531 3.447690 1.100433 3.346098 3.509827 4.460218 4.585799 4.967397 2.457319 3.019259 3.706447 4.271358 3.703317 3.687225 1.819473 1.816447 0.000000 4.636602 2.801031 2.195842 2.483656 3.899350 3.898949 3.524486 1.095485 3.924925 2.157446 3.425369 2.233979 3.564834 2.236897 3.719218 4.648429 4.486087 4.485098 4.648909 3.718460 0.000000 2.653748 4.691460 3.427009 5.957310 5.012428 5.012267 2.165850 3.925441 1.095868 3.458862 2.181732 6.129298 6.804947 6.130843 5.198470 6.023266 4.356216 4.355478 6.022676 5.200002 5.020766 0.000000 5.333915 4.733556 3.435461 4.886277 5.668861 5.668249 4.012597 2.176154 3.452540 1.094393 2.196478 4.599379 5.986427 4.602436 5.396559 6.632522 5.886721 5.885291 6.632613 5.396253 2.478529 4.367196 0.000000 4.595300 5.428440 3.899176 6.209512 6.088762 6.088342 3.483300 3.432881 2.163189 2.181708 1.097251 6.121062 7.258453 6.123542 5.974723 7.164568 5.833120 5.831869 7.164319 5.975506 4.327067 2.509541 2.525023 0.000000 1.8010437 0.9560223 0.7211885 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= 135 135 135 135 136 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 4149 LenP2D= 14808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.72D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 136 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.696352190508 -479.644811045416 0.051541145092 -479.728793875151 -0.083982829735 -479.179522115686 0.549271759465 -479.989215486186 -0.809693370501 -479.992635408486 -0.003419922300 -480.002677961177 -0.010042552691 -480.003299027188 -0.000621066011 -480.003347027790 -0.000048000602 -480.003349729127 -0.000002701337 -480.003351398833 -0.000001669705 -480.003312487531 0.000038911302 -480.003311940618 0.000000546913 -480.003312817099 -0.000000876481 -480.003312861178 -0.000000044079 -480.003312882648 -0.000000021469 -480.003312883336 -0.000000000688 -480.003312883418 -0.000000000082 -480.003312883423 -0.000000000005 -480.003312883 19 4.783933191618e+02 -2.391999025937e+03 7.966417655987e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.53538642e+00 2.03109543e+00 -2.30350318e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.039068129 -0.042983213 0.000658144 -0.007230993 -0.010585842 0.000147681 0.065392040 0.050785401 0.003397561 0.023005721 -0.011637019 -0.004001024 0.015300445 0.008724795 -0.006831157 0.005614118 0.004621556 0.004680939 -0.015768445 -0.059293222 0.000902877 -0.037945576 0.031730946 0.000507370 -0.050140256 0.018138948 -0.000212182 -0.009990568 0.021742103 -0.000323865 -0.009085555 -0.013830802 0.000113895 -0.005321885 0.001325803 -0.002118466 0.006033502 -0.002263917 0.000172586 -0.005265607 0.002068956 0.002192415 -0.003961054 -0.001728732 -0.000773608 0.007379622 0.004086167 -0.001603663 -0.012691269 -0.002620257 0.004248635 -0.011575052 -0.003446601 -0.003987124 0.006505754 0.003510888 0.000127266 -0.002804861 -0.000334394 0.002635608 0.007663996 0.002486146 0.000046022 0.005326800 -0.006942738 0.000066029 -0.001969816 0.006066741 -0.000099567 -0.007539193 0.000378289 0.000053630 0.065392040 0.017591842 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -480.037094061283 -480.037111097578 -0.000017036294 -480.037102987392 0.000008110186 -480.037113198326 -0.000010210934 -480.037113462436 -0.000000264110 -480.037113494745 -0.000000032310 -480.037113495308 -0.000000000563 -480.037113495455 -0.000000000147 -480.037113495474 -0.000000000019 -480.037113495474 0.000000000001 -480.037113495 10 4.775464616826e+02 -2.370927279572e+03 7.865351233327e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 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 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 -18.673345 -14.136990 -9.970597 -9.943503 -9.943466 -9.927412 -9.925368 -9.899843 -9.882314 -9.876514 -9.866244 -0.936505 -0.856766 -0.742582 -0.695999 -0.680003 -0.668081 -0.633469 -0.592497 -0.531369 -0.516633 -0.475541 -0.468271 -0.466398 -0.411847 -0.407349 -0.404537 -0.390818 -0.372876 -0.368785 -0.364306 -0.362454 -0.352024 -0.323934 -0.311053 -0.293042 -0.281856 -0.246642 -0.208294 -0.149327 -0.139509 -0.019890 0.006856 0.011725 0.045568 0.060812 0.061628 0.076022 0.108414 0.122142 0.124840 0.127817 0.134692 0.143603 0.145015 0.159001 0.173087 0.175268 0.183990 0.189685 0.215373 0.217341 0.227303 0.251738 0.261868 0.269091 0.270211 0.280561 0.281909 0.299354 0.299585 0.310549 0.324519 0.325527 0.332063 0.363208 0.371878 0.385967 0.396678 0.407566 0.411851 0.435150 0.439126 0.457944 0.476981 0.490378 0.491871 0.520664 0.535847 0.546344 0.582983 0.609249 0.640115 0.657382 0.669047 0.682408 0.707374 0.735652 0.799946 0.834025 0.844598 0.863717 0.927693 0.928580 0.929996 0.975352 0.988269 1.012713 1.029004 1.057728 1.074068 1.094389 1.125156 1.125756 1.142800 1.170688 1.184827 1.190482 1.218861 1.225846 1.266025 1.351255 1.482533 1.596624 1.760022 22.330268 22.510607 22.558150 22.565913 22.592189 22.596741 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0.04401 0.01295 0.80537 0.32282 1.41630 2.86132 -0.30948 -0.16236 -0.08398 0.00924 -0.06455 0.00018 -0.09976 0.06911 0.03976 -0.02436 -0.06244 -0.05100 -0.03850 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13247 0.85930 0.95577 0.89126 1.20577 1.07372 1.10275 0.42417 0.31990 0.45085 1.15947 0.83078 0.82611 0.82408 1.00946 0.98270 0.99173 0.23915 0.15021 0.18400 1.17437 0.81399 0.74529 0.38587 0.69332 0.94501 0.92358 -0.15595 -0.10284 0.29927 1.17430 0.81421 0.73802 0.70405 0.92574 0.77127 0.97535 0.20833 0.07915 0.21834 1.17432 0.81417 0.73728 0.72033 0.93054 0.95400 0.77720 0.17378 0.20232 0.10165 1.17432 0.81417 0.73729 0.72035 0.92734 0.95901 0.77538 0.17246 0.20519 0.10001 1.17449 0.81396 0.77550 0.29319 0.91497 0.84660 0.76211 0.02763 0.09860 0.19308 1.17437 0.81406 0.74918 0.53723 0.93020 0.91223 0.78024 0.01608 0.15087 0.28202 1.17438 0.81406 0.74865 0.55627 0.89822 0.93271 0.78184 0.08329 0.10900 0.27294 1.17433 0.81421 0.74221 0.53835 0.89559 0.91931 0.81311 0.04887 0.08907 0.27462 1.17444 0.81413 0.75666 0.51843 0.93557 0.91417 0.74792 0.13065 -0.04780 0.25292 0.50975 0.22840 0.51076 0.25035 0.50979 0.22836 0.50977 0.24812 0.51224 0.27645 0.48927 0.17179 0.48938 0.17162 0.51215 0.27654 0.50985 0.24811 0.52019 0.25550 0.51220 0.25109 0.51674 0.26545 0.51676 0.26924 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 O N C C C C C C C C C H H H H H H H H H H H H H -0.415973 -0.197690 0.278088 -0.608742 -0.585571 -0.585506 0.099856 -0.346480 -0.371347 -0.309679 -0.197094 0.261842 0.238893 0.261852 0.242105 0.211312 0.338947 0.339000 0.211317 0.242039 0.224306 0.236712 0.217812 0.214001 0.00000 2.22033435e+00 2.02794299e+00 -4.54430413e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6435 5.1545 -0.1155 7.6441 -53.0003 -72.9126 -66.9970 3.7352 -0.1741 0.0426 11.3030 -8.6093 -2.6937 3.7352 -0.1741 0.0426 -2.0317 30.9002 -0.6726 -5.3351 -0.8487 0.0400 6.8384 -4.0337 -0.5758 0.1120 -1245.6326 -707.6071 -226.1411 0.2664 4.2460 5.2969 2.7514 6.7044 2.5697 -317.1730 -282.5332 -153.7929 0.3754 1.6559 -0.2509 0 -480.0371135 4.079E-9 1.07E-4 8.4035334,-6.4008357,-2.0026977,2.7770327,-0.1294332,0.0316497 C01 [X(C9H13N1O1)] 2.2203344 2.027943 -0.045443 @ 0.000196984 -0.000411824 -0.000006114 -0.000259808 0.000031446 0.000018873 0.000311858 0.000039626 -0.000025844 0.000080272 -0.000069698 0.000007372 -0.000157940 -0.000116446 -0.000206498 0.000031821 -0.000125551 0.000099599 -0.000139211 0.000298399 0.000073872 -0.000085176 0.000071026 0.000027212 -0.000070177 -0.000070169 -0.000043035 0.000025009 0.000023494 0.000012970 -0.000043170 -0.000067023 -0.000002036 -0.000003446 -0.000047436 0.000003912 0.000008619 0.000019318 -0.000006486 -0.000018268 -0.000017490 -0.000043541 0.000008475 -0.000062138 0.000146155 0.000207955 0.000047126 -0.000004350 -0.000033638 0.000231950 -0.000044978 -0.000069957 0.000147747 0.000043450 0.000085755 0.000068781 0.000006880 -0.000035932 -0.000042051 -0.000039013 -0.000019409 0.000047654 -0.000016449 -0.000004414 -0.000005650 0.000006810 -0.000009084 0.000016238 -0.000014858 -0.000007116 -0.000007331 0.000006100 138.1024 AuxInfo=1/0/N:4,5,6,10,11,8,9,3,7,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4,11.1/rA:24O1N4C3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000141616 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:4,5,6,10,11,8,9,3,7,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4,11.1/rA:24O1N4C3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30891.inp" -scrdir="/scratch/" chk=000141616-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 000141616 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000421 0.000105 0.005192 0.001565 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.552944e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 626.8085769265 136 316 136 41 41 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 24 24 24 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 0 138.1024 AuxInfo=1/0/N:4,5,6,10,11,8,9,3,7,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4,11.1/rA:24O1N4C3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.853972 0.000000 2.444399 1.529634 0.000000 4.359616 1.514713 2.543637 0.000000 2.886316 1.537160 2.494275 2.476663 0.000000 2.886918 1.537253 2.494468 2.476184 2.499517 0.000000 1.321342 2.531954 1.460630 3.868104 2.993399 2.993804 0.000000 3.736925 2.559544 1.411379 2.860937 3.599660 3.599488 2.528491 0.000000 2.435052 3.827831 2.439068 4.982179 4.324791 4.324626 1.447336 2.829655 0.000000 4.239523 3.852476 2.442838 4.270611 4.755227 4.754864 2.918206 1.410638 2.459841 0.000000 3.712917 4.331235 2.801925 5.143104 5.031723 5.031379 2.499448 2.439745 1.401584 1.422342 0.000000 4.798170 2.149712 2.793521 1.100054 3.441107 2.708338 4.160522 2.781370 5.116920 4.110911 5.103145 0.000000 4.896767 2.130072 3.473927 1.101586 2.671713 2.669693 4.655955 3.952752 5.892359 5.363388 6.178894 1.801278 0.000000 4.798358 2.149573 2.794698 1.099983 2.707567 3.440640 4.161393 2.783729 5.118612 4.113556 5.105469 1.802992 1.801365 0.000000 3.503981 2.149583 2.724490 2.695510 1.100604 3.447953 3.344046 3.509586 4.458861 4.585482 4.966566 3.707505 3.024000 2.458151 0.000000 3.692748 2.162398 3.450211 2.696294 1.103026 2.704482 3.987590 4.512694 5.369861 5.755276 6.096164 3.700684 2.418153 3.047526 1.816435 0.000000 2.052673 2.123259 2.638274 3.409366 1.105265 2.690520 2.544440 3.932015 3.869449 4.875254 4.830932 4.246948 3.664548 3.700485 1.819316 1.828496 0.000000 2.053493 2.123272 2.637896 3.408917 2.691165 1.105072 2.544407 3.931151 3.868612 4.874086 4.829782 3.700427 3.663303 4.246641 3.687409 3.036710 2.408160 0.000000 3.692280 2.162538 3.450451 2.696694 2.703611 1.103258 3.987487 4.513075 5.369482 5.755412 6.095986 3.050451 2.416775 3.700081 3.703420 2.438449 3.034565 1.828238 0.000000 3.506239 2.149428 2.725561 2.693531 3.447690 1.100433 3.346098 3.509828 4.460219 4.585799 4.967397 2.457319 3.019260 3.706447 4.271358 3.703317 3.687225 1.819473 1.816447 0.000000 4.636602 2.801031 2.195843 2.483656 3.899350 3.898949 3.524486 1.095485 3.924926 2.157447 3.425370 2.233979 3.564834 2.236896 3.719218 4.648428 4.486086 4.485098 4.648910 3.718460 0.000000 2.653748 4.691460 3.427009 5.957311 5.012428 5.012268 2.165850 3.925441 1.095868 3.458862 2.181732 6.129298 6.804947 6.130843 5.198470 6.023266 4.356216 4.355479 6.022676 5.200002 5.020767 0.000000 5.333915 4.733556 3.435461 4.886277 5.668860 5.668249 4.012597 2.176153 3.452540 1.094392 2.196478 4.599379 5.986428 4.602436 5.396559 6.632522 5.886720 5.885291 6.632613 5.396253 2.478530 4.367195 0.000000 4.595300 5.428440 3.899176 6.209512 6.088762 6.088343 3.483300 3.432881 2.163190 2.181708 1.097251 6.121063 7.258453 6.123542 5.974724 7.164568 5.833120 5.831870 7.164319 5.975507 4.327068 2.509540 2.525023 0.000000 C9H13NO 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 0 138.1024 AuxInfo=1/0/N:4,5,6,10,11,8,9,3,7,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4,11.1/rA:24O1N4C3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.8010439 0.9560221 0.7211885 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= 4278 NPrTT= 21591 LenC2= 4149 LenP2D= 14808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.72D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 135 135 136 136 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.754234357647 -479.705428489492 0.048805868154 -479.754385060695 -0.048956571203 -479.437666578633 0.316718482062 -480.026707701336 -0.589041122703 -480.029782451256 -0.003074749920 -480.036482111844 -0.006699660588 -480.037128140792 -0.000646028949 -480.037209948566 -0.000081807774 -480.037223768186 -0.000013819620 -480.037226743467 -0.000002975281 -480.037227505042 -0.000000761576 -480.037098241751 0.000129263291 -480.037098593708 -0.000000351956 -480.037098466302 0.000000127406 -480.037098637789 -0.000000171487 -480.037098640062 -0.000000002273 -480.037098640571 -0.000000000509 -480.037098640643 -0.000000000072 -480.037098640647 -0.000000000004 -480.037098640648 -0.000000000001 -480.037098641 21 4.775465181725e+02 -2.370927314585e+03 7.865351208458e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 939524096 MDV= 896049565 LenX= 896049565 LenY= 896030628 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= 9316 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691277. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.19D-15 1.33D-09 XBig12= 2.83D+02 9.94D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.19D-15 1.33D-09 XBig12= 7.99D+01 1.87D+00. 72 vectors produced by pass 2 Test12= 5.19D-15 1.33D-09 XBig12= 3.79D-01 7.74D-02. 72 vectors produced by pass 3 Test12= 5.19D-15 1.33D-09 XBig12= 1.52D-04 1.29D-03. 41 vectors produced by pass 4 Test12= 5.19D-15 1.33D-09 XBig12= 1.25D-08 1.90D-05. 5 vectors produced by pass 5 Test12= 5.19D-15 1.33D-09 XBig12= 1.90D-12 1.38D-07. 2 vectors produced by pass 6 Test12= 5.19D-15 1.33D-09 XBig12= 5.23D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 336 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.313 -6.251 114.204 0.005 0.005 66.878 246.902 -28.423 263.136 0.016 0.023 103.166 (Enter /mnt/data/applications/G09/g09/l716.exe) PT879.600S 2017-07-14T18:43:24.000+02:00 -18.67334 -14.13699 -9.97060 -9.94350 -9.94347 -9.92741 -9.92537 -9.89984 -9.88231 -9.87651 -9.86624 -0.93650 -0.85676 -0.74258 -0.69600 -0.68000 -0.66808 -0.63347 -0.59250 -0.53137 -0.51663 -0.47554 -0.46827 -0.46640 -0.41185 -0.40735 -0.40454 -0.39082 -0.37288 -0.36878 -0.36431 -0.36245 -0.35203 -0.32393 -0.31105 -0.29304 -0.28185 -0.24664 -0.20830 -0.14932 -0.13951 -0.01989 0.00685 0.01172 0.04557 0.06081 0.06163 0.07602 0.10842 0.12214 0.12484 0.12782 0.13469 0.14360 0.14501 0.15900 0.17309 0.17527 0.18399 0.18968 0.21537 0.21734 0.22730 0.25174 0.26187 0.26909 0.27021 0.28056 0.28191 0.29936 0.29958 0.31055 0.32452 0.32553 0.33206 0.36321 0.37188 0.38597 0.39668 0.40756 0.41185 0.43515 0.43912 0.45796 0.47698 0.49038 0.49186 0.52066 0.53584 0.54634 0.58300 0.60925 0.64011 0.65738 0.66904 0.68241 0.70738 0.73565 0.79994 0.83403 0.84461 0.86372 0.92769 0.92858 0.92999 0.97535 0.98827 1.01272 1.02900 1.05773 1.07407 1.09439 1.12516 1.12575 1.14280 1.17068 1.18482 1.19048 1.21886 1.22585 1.26602 1.35126 1.48253 1.59662 1.76002 22.33027 22.51061 22.55815 22.56591 22.59219 22.59674 22.66544 22.69670 22.79333 31.48038 41.64136 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 O N C C C C C C C C C H H H H H H H H H H H H H -0.415987 -0.197661 0.277988 -0.608742 -0.585595 -0.585487 0.099885 -0.346434 -0.371352 -0.309655 -0.197096 0.261846 0.238898 0.261855 0.242111 0.211314 0.338946 0.338991 0.211307 0.242030 0.224317 0.236713 0.217808 0.213999 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.415987 -0.197661 0.277988 0.153858 0.206775 0.206841 0.099885 -0.122117 -0.134638 -0.091847 0.016903 0.00000 -2.27480469e+00 -1.96722405e+00 5.55653963e-04 1.38313284e+02 -6.25073477e+00 1.14203979e+02 4.66393455e-03 5.39840315e-03 6.68775332e+01 -13.8184 -13.6776 0.0008 0.0008 0.0009 4.3018 94.9672 120.0783 231.2179 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 94.9225 120.0757 231.2175 256.3713 258.8655 301.5985 319.5709 336.0404 343.0797 348.8162 407.0610 415.1515 475.0039 494.2654 539.8613 562.2671 563.5564 664.4568 721.0522 737.4889 793.2728 840.0644 843.1891 895.2975 910.3708 959.4937 968.0592 1021.5423 1042.9544 1044.4162 1099.4741 1111.1126 1128.6947 1166.5059 1219.4683 1226.1499 1244.9953 1255.0158 1319.8408 1343.0101 1375.7151 1399.3793 1423.5981 1433.9151 1453.7732 1460.4168 1472.9975 1483.3366 1484.2189 1499.7674 1523.2188 1532.9797 1609.2216 2961.6941 2970.1353 3021.0012 3083.0915 3088.6666 3115.2016 3125.8898 3127.8553 3131.4909 3136.3155 3143.9148 3149.3347 3163.7005 3.3388 3.5010 4.0881 1.0739 3.3671 1.6091 1.8029 1.3168 3.3530 1.8847 2.6084 2.9749 3.0550 3.7492 5.4646 3.6189 4.7350 4.9751 1.4076 2.5575 4.0484 1.6017 4.9860 1.8094 1.9341 2.7770 1.3047 3.0826 2.6139 1.2011 1.3923 1.2919 1.4535 1.1112 1.8275 1.6587 1.8859 1.8749 3.0117 2.5667 1.1089 1.2805 1.1927 1.0578 1.3559 2.4168 1.0467 1.9212 1.0899 1.0520 1.0729 5.6810 6.0688 1.0373 1.0368 1.0323 1.1000 1.1008 1.0856 1.0948 1.1036 1.0983 1.1029 1.1042 1.0933 1.0994 0.0177 0.0297 0.1288 0.0416 0.1329 0.0862 0.1085 0.0876 0.2325 0.1351 0.2546 0.3021 0.4061 0.5396 0.9384 0.6741 0.8860 1.2941 0.4312 0.8195 1.5010 0.6660 2.0886 0.8545 0.9444 1.5063 0.7204 1.8953 1.6752 0.7719 0.9917 0.9397 1.0910 0.8908 1.6012 1.4693 1.7223 1.7399 3.0911 2.7276 1.2366 1.4774 1.4242 1.2815 1.6884 3.0371 1.3381 2.4906 1.4146 1.3942 1.4667 7.8659 9.2594 5.3610 5.3887 5.5506 6.1605 6.1873 6.2071 6.3029 6.3614 6.3455 6.3920 6.4307 6.3890 6.4831 3.9584 3.6853 3.3697 0.7697 11.5426 1.8663 7.0967 0.7492 17.6261 4.0755 1.9253 4.1255 18.1831 4.8853 1.5291 0.0809 2.8812 3.5727 56.0337 28.8911 23.6571 17.2462 2.8501 0.9958 13.0609 20.1415 0.5906 29.3418 14.9835 2.7273 1.2197 5.5438 22.8220 1.8447 2.2221 9.0903 0.0582 17.5934 107.4295 34.7620 43.8289 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