Gaussian 09 GINC-KIMIK2034 CBGUSER 000232660 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:12,11,4,5,6,7,8,10,9,3,2,1/E:(4,5)(6,7)/CRV:9.3,11.1/rA:29OO1NCCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s2s3;s1;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6092.inp" -scrdir="/scratch/" chk=000232660.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232660 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 11 11 12 12 12 9 10 9 7 8 9 5 6 13 14 7 15 16 8 17 18 19 20 21 22 11 23 24 12 25 26 27 28 29 1.3861 1.4624 1.2155 1.4948 1.4917 1.4085 1.5345 1.5346 1.1072 1.1064 1.5368 1.1082 1.106 1.5372 1.1057 1.108 1.1152 1.1125 1.1131 1.1142 1.5266 1.1044 1.1037 1.5238 1.1078 1.1119 1.096 1.097 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 9 7 7 8 5 5 5 6 6 13 4 4 4 7 7 15 4 4 4 8 8 17 3 3 3 5 5 19 3 3 3 6 6 21 1 1 2 1 1 1 11 11 23 10 10 10 12 12 25 11 11 11 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 8 9 9 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 2 3 3 11 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 116.5361 113.5604 115.2702 118.8768 111.2121 109.8602 109.8603 109.8645 109.8848 106.0274 111.2804 109.9435 110.2798 109.7117 109.6442 105.8362 111.0812 110.2994 109.976 109.7309 109.6849 105.939 112.1563 108.987 106.8217 110.6787 110.8204 107.1761 112.0954 106.8779 109.2336 110.6129 110.744 107.0786 122.6627 110.5873 126.4396 109.4085 100.7461 109.0343 113.4046 112.6414 110.8851 111.0435 109.7547 109.1957 110.5974 110.355 105.7518 111.9726 110.9079 111.6585 107.2937 107.6938 107.0683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 10 10 9 9 9 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 1 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 3 11 23 24 5 19 20 5 19 20 6 21 22 6 21 22 1 2 1 2 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 3 19 20 3 19 20 3 19 20 3 21 22 3 21 22 3 21 22 12 25 26 12 25 26 12 25 26 27 28 29 27 28 29 27 28 29 4.1052 -169.8724 -79.1339 161.1608 44.4607 -53.0232 -175.9335 68.5808 89.0177 -33.8927 -149.3784 53.384 -67.9638 176.5115 -87.1796 151.4726 35.9479 -160.0081 26.2953 -20.0902 166.2131 -53.9054 67.8564 -175.8123 67.947 -170.2912 -53.9599 -175.7836 -54.0217 62.3095 54.1839 176.0794 -67.4334 -67.666 54.2294 170.7167 176.0478 -62.0567 54.4305 52.8897 174.8397 -66.3947 -69.0068 52.9432 171.7088 175.1647 -62.8853 55.8804 -53.5798 65.5949 -175.8515 -175.8059 -56.6312 61.9224 68.2074 -172.6179 -54.0643 -169.6041 -47.0104 68.4863 -58.0172 64.5765 -179.9268 68.9553 -168.451 -52.9543 60.8597 -179.3199 -59.9944 -61.2451 58.5753 177.9008 -177.909 -58.0887 61.2368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 174 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5346 LenP2D= 18120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.21D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00340 0.00450 0.00488 0.00538 0.00793 0.01000 0.01492 0.01757 0.02192 0.02607 0.03718 0.04010 0.04234 0.04326 0.04857 0.04891 0.04971 0.05035 0.05522 0.05526 0.05589 0.05812 0.05833 0.06010 0.06794 0.06806 0.07982 0.08004 0.08030 0.08154 0.08257 0.09053 0.09081 0.09468 0.11661 0.11996 0.12013 0.12424 0.13717 0.15953 0.15982 0.16055 0.16130 0.16963 0.21924 0.22541 0.22769 0.24787 0.25265 0.27490 0.28045 0.28231 0.28428 0.28622 0.29761 0.30319 0.31503 0.32130 0.32206 0.32312 0.32405 0.32474 0.32759 0.32805 0.32834 0.32846 0.32973 0.33036 0.33066 0.33192 0.33238 0.33488 0.34025 0.34080 0.35061 0.37029 0.38649 0.42150 0.53489 0.81533 RFO step: Lambda=-5.08619001D-08. 1 2 0.00059965 0.00000035 0.00000054 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.67224 2.81020 2.38847 2.79431 2.79385 2.60486 2.92629 2.92563 2.09818 2.09043 2.92086 2.09261 2.09174 2.92365 2.09200 2.09298 2.08166 2.09959 2.10047 2.07647 2.90136 2.08561 2.08806 2.91966 2.09158 2.08903 2.09117 2.08730 2.09008 2.00923 2.02167 2.08539 2.17613 1.93111 1.90659 1.92713 1.90682 1.92639 1.86443 1.93636 1.91525 1.93022 1.90197 1.90415 1.87462 1.93893 1.93032 1.91237 1.90384 1.90129 1.87578 1.93139 1.88191 1.89793 1.95058 1.91161 1.88910 1.92845 1.89654 1.89728 1.90664 1.94617 1.88769 2.14937 1.94381 2.18999 1.94246 1.81327 1.90050 1.94679 1.93375 1.92330 1.94195 1.90416 1.89739 1.92154 1.92054 1.87688 1.94382 1.93441 1.94047 1.88018 1.88257 1.87973 -0.04707 3.09954 -1.51241 2.67363 0.62423 -0.96292 -3.10111 1.13749 2.17733 0.03914 -2.00545 0.96059 -1.13103 3.10153 -2.17958 2.01199 -0.03864 3.13082 -0.00561 -0.01224 3.13451 -0.95124 1.15149 -3.06668 1.14859 -3.03186 -0.96685 -3.08916 -0.98643 1.07858 0.95187 3.06870 -1.14977 -1.14783 0.96900 3.03371 3.09022 -1.07614 0.98858 0.93320 3.03080 -1.15902 -1.17739 0.92022 3.01358 3.06391 -1.12167 0.97169 -0.93197 1.15355 -3.04409 -3.06426 -0.97873 1.10681 1.17622 -3.02144 -0.93590 -3.06704 -0.94358 1.09845 -1.05073 1.07274 3.11476 1.09881 -3.06091 -1.01889 1.04843 3.14138 -1.05164 -1.06489 1.02806 3.11823 -3.13064 -1.03769 1.05248 -0.00007 -0.00002 -0.00008 0.00001 0.00004 0.00002 0.00000 -0.00001 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0.00008 0.00042 0.00041 0.00040 -0.00008 -0.00007 -0.00007 -0.00043 -0.00042 -0.00042 -0.00036 -0.00032 0.00000 0.00004 -0.00003 -0.00004 -0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00006 0.00006 0.00006 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00005 -0.00005 -0.00006 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00008 0.00008 0.00008 0.00005 0.00005 0.00005 0.00007 0.00007 0.00007 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 -0.00016 -0.00004 -0.00008 0.00005 0.00014 0.00015 0.00001 -0.00002 -0.00005 0.00004 -0.00003 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00004 0.00003 0.00001 -0.00005 0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00004 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00006 -0.00008 0.00005 -0.00009 0.00008 -0.00002 -0.00001 0.00002 -0.00001 0.00013 -0.00007 -0.00006 0.00002 0.00002 -0.00005 0.00000 0.00005 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-0.00016 -0.00009 -0.00007 -0.00014 -0.00007 0.00003 0.00017 0.00001 0.00002 0.00015 0.00000 0.00002 0.00016 0.00000 0.00067 0.00065 0.00058 0.00058 0.00056 0.00049 0.00071 0.00069 0.00062 0.00055 0.00057 0.00056 0.00064 0.00066 0.00065 0.00066 0.00068 0.00067 2.67207 2.81016 2.38837 2.79435 2.79397 2.60496 2.92628 2.92559 2.09813 2.09047 2.92082 2.09262 2.09170 2.92363 2.09197 2.09298 2.08169 2.09963 2.10050 2.07649 2.90130 2.08563 2.08804 2.91963 2.09157 2.08905 2.09112 2.08726 2.09005 2.00926 2.02165 2.08538 2.17615 1.93117 1.90653 1.92717 1.90675 1.92645 1.86441 1.93634 1.91527 1.93020 1.90210 1.90411 1.87457 1.93893 1.93032 1.91233 1.90386 1.90134 1.87574 1.93140 1.88189 1.89786 1.95051 1.91174 1.88913 1.92843 1.89667 1.89729 1.90663 1.94620 1.88756 2.14914 1.94399 2.19004 1.94251 1.81315 1.90039 1.94682 1.93385 1.92333 1.94195 1.90408 1.89747 1.92157 1.92058 1.87683 1.94381 1.93446 1.94051 1.88017 1.88254 1.87968 -0.04766 3.09917 -1.51127 2.67477 0.62545 -0.96293 -3.10102 1.13759 2.17783 0.03973 -2.00484 0.96057 -1.13110 3.10154 -2.18014 2.01138 -0.03916 3.13001 -0.00621 -0.01251 3.13447 -0.95125 1.15164 -3.06660 1.14848 -3.03181 -0.96687 -3.08932 -0.98642 1.07852 0.95188 3.06874 -1.14981 -1.14772 0.96914 3.03377 3.09036 -1.07596 0.98867 0.93320 3.03074 -1.15902 -1.17748 0.92006 3.01349 3.06383 -1.12182 0.97161 -0.93194 1.15372 -3.04408 -3.06424 -0.97858 1.10681 1.17624 -3.02128 -0.93590 -3.06637 -0.94293 1.09902 -1.05015 1.07329 3.11525 1.09952 -3.06022 -1.01827 1.04897 -3.14124 -1.05108 -1.06425 1.02872 3.11888 -3.12998 -1.03700 1.05316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000013 0.002677 0.000600 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.911826e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 11 11 12 12 12 9 10 9 7 8 9 5 6 13 14 7 15 16 8 17 18 19 20 21 22 11 23 24 12 25 26 27 28 29 1.4141 1.4871 1.2639 1.4787 1.4784 1.3784 1.5485 1.5482 1.1103 1.1062 1.5457 1.1074 1.1069 1.5471 1.107 1.1076 1.1016 1.1111 1.1115 1.0988 1.5353 1.1037 1.105 1.545 1.1068 1.1055 1.1066 1.1046 1.106 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 9 7 7 8 5 5 5 6 6 13 4 4 4 7 7 15 4 4 4 8 8 17 3 3 3 5 5 19 3 3 3 6 6 21 1 1 2 1 1 1 11 11 23 10 10 10 12 12 25 11 11 11 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 8 9 9 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 2 3 3 11 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 115.1204 115.8329 119.4841 124.6829 110.6445 109.2397 110.4163 109.2527 110.3739 106.8241 110.9455 109.7355 110.5936 108.9748 109.1 107.408 111.0924 110.5991 109.571 109.0817 108.9357 107.4744 110.6605 107.8256 108.7436 111.7602 109.5273 108.2377 110.4921 108.6637 108.7059 109.2423 111.5073 108.1568 123.1497 111.3722 125.4774 111.2945 103.8927 108.8907 111.5427 110.796 110.1969 111.2658 109.1005 108.7126 110.0962 110.0387 107.5375 111.3726 110.8338 111.1805 107.7261 107.8632 107.7008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 10 10 9 9 9 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 1 23 23 23 24 24 24 10 10 10 25 25 25 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 3 11 23 24 5 19 20 5 19 20 6 21 22 6 21 22 1 2 1 2 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 3 19 20 3 19 20 3 19 20 3 21 22 3 21 22 3 21 22 12 25 26 12 25 26 12 25 26 27 28 29 27 28 29 27 28 -2.6971 177.5906 -86.6544 153.1877 35.766 -55.171 -177.6803 65.1732 124.752 2.2427 -114.9038 55.0377 -64.8031 177.7047 -124.8808 115.2784 -2.2138 179.3827 -0.3215 -0.7016 179.5942 -54.5022 65.9756 -175.708 65.8093 -173.7129 -55.3965 -176.9961 -56.5183 61.7981 54.538 175.8233 -65.8772 -65.7657 55.5195 173.819 177.0567 -61.658 56.6414 53.4682 173.6522 -66.4071 -67.4596 52.7245 172.6651 175.5488 -64.2671 55.6736 -53.3981 66.0938 -174.4136 -175.569 -56.077 63.4156 67.3922 -173.1158 -53.6232 -175.7286 -54.063 62.9363 -60.2023 61.4632 178.4625 62.9571 -175.3774 -58.3781 60.0704 -180.0124 -60.2544 -61.0137 58.9034 178.6615 -179.3723 -59.4551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,11,4,5,6,7,8,10,9,3,2,1/E:(4,5)(6,7)/CRV:9.3,11.1/rA:29OO1NCCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s2s3;s1;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284205 0.000000 2.297443 2.344190 0.000000 4.494066 4.639283 2.938456 0.000000 4.268357 3.664533 2.515717 1.534539 0.000000 3.452075 4.318559 2.512565 1.534614 2.532583 0.000000 3.637187 2.842279 1.494822 2.535392 1.536764 2.948382 0.000000 2.655405 3.642904 1.491663 2.532782 2.947279 1.537184 2.498420 0.000000 1.386139 1.215542 1.408485 3.900013 3.277959 3.307535 2.452731 2.497626 0.000000 1.462440 2.711818 3.643073 5.831600 5.478318 4.807847 4.865268 4.114616 2.423100 0.000000 2.439865 3.117822 4.378801 6.003529 5.597121 5.109081 5.345965 4.848141 3.104950 1.526584 0.000000 3.786283 4.381047 5.843573 7.510902 7.094410 6.581071 6.822334 6.302632 4.525930 2.514527 1.523763 0.000000 5.191148 5.341442 3.371408 1.107208 2.176040 2.176160 2.847517 2.841922 4.567865 6.600894 6.939092 8.455709 0.000000 5.233841 5.385775 3.939921 1.106403 2.175438 2.175818 3.492475 3.491100 4.725696 6.476805 6.423591 7.882875 1.768187 0.000000 4.054006 3.321450 2.844702 2.177852 1.108202 2.845779 2.176831 3.395859 3.124044 5.068071 4.913312 6.360352 3.089712 2.476132 0.000000 5.323718 4.439930 3.462336 2.180474 1.105971 3.492812 2.174297 3.942653 4.237239 6.491293 6.557283 8.025634 2.480318 2.533191 1.766412 0.000000 4.190018 5.352394 3.459920 2.180551 3.492807 1.105654 3.946327 2.175541 4.276694 5.507045 5.833938 7.236593 2.482264 2.532092 3.855933 4.334273 0.000000 3.105065 4.069794 2.834848 2.178195 2.842607 1.108019 3.388605 2.176716 3.149551 4.271241 4.300876 5.734057 3.090368 2.479535 2.709309 3.854954 1.767209 0.000000 3.921300 2.440100 2.136080 3.506062 2.194452 3.948592 1.115178 3.446669 2.559441 4.911186 5.324687 6.712600 3.872680 4.342982 2.484978 2.546322 4.993503 4.203080 0.000000 4.396552 3.755077 2.105832 2.851448 2.194199 3.383952 1.112455 2.786148 3.307174 5.685397 6.328044 7.796415 2.716883 3.865273 3.103863 2.501884 4.199711 4.087113 1.792733 0.000000 3.593284 4.421180 2.104327 2.838762 3.371986 2.192419 2.781410 1.113107 3.345049 5.033855 5.897807 7.329538 2.698946 3.853790 4.084212 4.182012 2.505298 3.103257 3.782655 2.606128 0.000000 2.212609 3.855418 2.135742 3.504474 3.952423 2.194888 3.448849 1.114166 2.640655 3.564485 4.450838 5.793755 3.863795 4.343775 4.219743 4.994174 2.541932 2.492264 4.260530 3.784302 1.791316 0.000000 1.990160 3.730400 4.245227 6.359093 6.224877 5.144980 5.608248 4.404878 3.239665 1.104402 2.211236 2.799127 7.066552 7.002582 5.896604 7.282826 5.658788 4.644014 5.786898 6.329565 5.248602 3.608209 0.000000 2.099904 2.516186 3.873226 6.384423 5.821841 5.507893 4.989864 4.631915 2.596379 1.103665 2.201302 2.874487 7.090454 7.113200 5.455766 6.755063 6.288248 5.087652 4.828091 5.754489 5.439377 4.184915 1.818471 0.000000 2.593467 3.647111 4.416253 5.541604 5.369462 4.569134 5.371958 4.591921 3.364448 2.168138 1.107784 2.176400 6.519952 5.829040 4.664398 6.360856 5.179054 3.634186 5.539043 6.357329 5.685223 4.188078 2.584792 3.100844 0.000000 2.756543 2.556949 4.203313 5.746954 5.095288 5.120232 4.898121 4.931666 2.895904 2.164039 1.111926 2.176447 6.712540 6.142277 4.310451 5.951146 5.985830 4.336205 4.707181 5.944527 5.975746 4.778266 3.113129 2.494029 1.769843 0.000000 4.074192 5.121224 6.296678 7.957917 7.717344 6.864490 7.422931 6.552700 5.064297 2.795175 2.184659 1.095978 8.864814 8.336207 7.055018 8.708820 7.384625 6.033358 7.428839 8.340192 7.545247 5.881263 2.630803 3.280750 2.548175 3.102050 0.000000 4.598527 4.990855 6.513729 7.869704 7.436330 7.038519 7.354232 6.965682 5.218389 3.473927 2.172139 1.096961 8.879398 8.106171 6.585432 8.308593 7.690221 6.095144 7.217376 8.386918 8.036162 6.539495 3.816609 3.862489 2.515974 2.511309 1.766147 0.000000 4.171891 4.403730 6.140866 8.095368 7.522113 7.236117 7.079546 6.787199 4.757616 2.784093 2.181559 1.097022 9.000081 8.552045 6.819869 8.407334 7.964634 6.474382 6.823217 8.021628 7.758279 6.307417 3.144721 2.705746 3.098831 2.542548 1.770724 1.764425 0.000000 1.7840977 0.4778344 0.4547160 -9.92468 -9.92367 -9.89395 -9.89386 -9.89381 -9.88872 -9.88034 -1.01246 -0.92867 -0.85384 -0.72676 -0.70930 -0.68599 -0.63826 -0.59567 -0.56631 -0.54334 -0.52407 -0.48298 -0.46637 -0.42296 -0.41946 -0.40613 -0.40068 -0.39291 -0.38224 -0.37259 -0.36617 -0.35903 -0.34636 -0.34233 -0.32440 -0.30961 -0.30786 -0.30082 -0.29227 -0.28379 -0.28203 -0.27613 -0.23842 -0.21777 -0.19436 0.00603 0.05817 0.09178 0.09580 0.10269 0.10688 0.10962 0.11399 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5.667081 3.433653 2.197356 3.512460 1.107037 3.956649 2.176919 4.537158 6.012165 6.427911 7.937419 2.500016 2.554260 3.856159 4.363009 0.000000 3.817148 4.606544 2.788594 2.184559 2.833683 1.107558 3.378245 2.175408 3.626346 5.089654 5.184078 6.705825 3.096030 2.506809 2.675128 3.853143 1.785655 0.000000 3.894892 2.350158 2.096956 3.516705 2.205653 3.940571 1.101569 3.422191 2.499304 4.858782 5.412619 6.718911 3.860040 4.367121 2.490094 2.564449 4.985072 4.170536 0.000000 4.276323 3.551424 2.115844 2.842470 2.184380 3.389273 1.111055 2.802157 3.151340 5.529204 6.362529 7.755801 2.675531 3.853160 3.090866 2.479952 4.203074 4.074386 1.792753 0.000000 3.437761 4.307576 2.114952 2.839542 3.387583 2.182329 2.798172 1.111519 3.204658 4.894282 5.833212 7.278543 2.672281 3.849785 4.075155 4.199872 2.479441 3.089920 3.775879 2.636596 0.000000 2.222701 3.880726 2.105992 3.515192 3.945819 2.201712 3.427713 1.098820 2.617198 3.627900 4.373571 5.818196 3.856377 4.363917 4.180547 4.989071 2.554841 2.491086 4.198745 3.781737 1.789994 0.000000 2.053694 3.742029 4.334428 6.932343 6.695920 5.796206 5.685157 4.610444 3.281677 1.103659 2.195386 2.812951 7.391980 7.789984 6.584031 7.684059 6.308440 5.615520 5.748253 6.181832 5.158112 3.827309 0.000000 2.120466 2.399685 3.892157 6.729436 6.101754 5.931795 4.936484 4.727491 2.557108 1.104955 2.186962 2.824510 7.205181 7.629850 5.957292 6.951171 6.694968 5.773390 4.676201 5.480175 5.286149 4.316760 1.811364 0.000000 2.693400 4.029900 4.519697 6.509943 6.263839 5.366345 5.760723 4.786745 3.612118 2.166659 1.106815 2.187981 7.291490 7.087942 5.765894 7.294367 5.943223 4.719096 5.811186 6.602665 5.727736 4.086486 2.534682 3.091574 0.000000 2.757005 2.864494 4.130953 6.335402 5.672947 5.547876 5.063594 4.924937 3.000810 2.160634 1.105469 2.186237 7.138224 6.957115 5.095442 6.567079 6.381194 4.947568 4.796773 5.983166 5.862180 4.564851 3.093087 2.497603 1.784512 0.000000 4.168632 5.211649 6.358849 8.785359 8.399973 7.664409 7.587770 6.777595 5.158234 2.813113 2.204041 1.106600 9.451920 9.479746 7.981748 9.372973 8.222465 7.161352 7.440477 8.297931 7.527103 6.005860 2.631843 3.206305 2.554715 3.113869 0.000000 4.681284 5.199323 6.526633 8.708865 8.169354 7.739129 7.570694 7.111279 5.347594 3.505794 2.195683 1.104553 9.523880 9.268802 7.544080 9.082289 8.411698 7.050647 7.301127 8.446192 8.017684 6.497626 3.826431 3.831222 2.532112 2.534058 1.785749 0.000000 4.210244 4.370961 6.086140 8.651961 7.963578 7.788620 7.069406 6.873972 4.748417 2.811402 2.201180 1.106022 9.330355 9.376475 7.504915 8.813030 8.541018 7.308767 6.674273 7.811581 7.629167 6.340143 3.179412 2.642849 3.113305 2.545437 1.788494 1.784995 0.000000 1.9931629 0.4232861 0.3946923 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= 151 151 151 151 151 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5277 LenP2D= 17792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.31D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -557.330546482682 -557.323482536780 0.007063945902 -557.540873218104 -0.217390681324 -557.530776623450 0.010096594654 -557.623945767794 -0.093169144344 -557.641314720047 -0.017368952253 -557.641576676920 -0.000261956873 -557.641618560408 -0.000041883488 -557.641625098108 -0.000006537700 -557.641788577365 -0.000163479257 -557.641788798511 -0.000000221146 -557.641788833345 -0.000000034834 -557.641788866771 -0.000000033427 -557.641788879206 -0.000000012435 -557.641788879428 -0.000000000222 -557.641788879501 -0.000000000073 -557.641788879491 0.000000000010 -557.641788879 17 5.551959221965e+02 -2.822879718716e+03 9.489967114726e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.78826712e-01 8.78706894e-01 1.20604609e-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 28 29 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006916829 0.011805042 0.012127742 -0.015251706 -0.048744214 -0.042714755 -0.004946328 0.009557477 -0.017505437 0.005384381 0.005575473 -0.004462543 0.000953933 -0.001051257 -0.005911174 -0.001533373 0.005466360 0.000201700 -0.000873847 -0.014725471 0.005979212 -0.004410076 -0.001674770 0.015267696 0.028022854 0.029588829 0.043264515 0.001821944 0.004934574 0.001770713 0.002656960 -0.002450598 -0.006591123 -0.005266614 0.000907640 -0.004968541 0.000663312 -0.001192685 0.001935619 0.000447004 0.000397018 -0.000390970 -0.001557570 -0.000079712 0.001378996 0.000999214 -0.001495083 0.000662771 0.000507580 0.000277312 0.001942515 -0.000990573 -0.001907348 -0.000097060 0.000156293 0.007028581 0.005009651 -0.000790403 0.001970056 -0.002474928 -0.000080507 0.001314625 -0.003224798 0.006636075 -0.005120392 -0.005212213 -0.007144535 -0.001414266 -0.003247295 -0.003023131 -0.000701215 -0.001447585 -0.000986350 0.000608388 0.003376200 -0.002215836 0.000859628 0.004258667 -0.002511182 0.004055818 0.004955358 -0.001499566 0.001784402 -0.004854292 -0.002084781 -0.005574210 0.000971359 0.048744214 0.010701205 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -557.652608239265 -557.652651235008 -0.000042995743 -557.652651120309 0.000000114700 -557.652651419114 -0.000000298806 -557.652651472813 -0.000000053699 -557.652651483076 -0.000000010263 -557.652651483592 -0.000000000516 -557.652651483598 -0.000000000006 -557.652651483595 0.000000000003 -557.652651484 9 5.548622653597e+02 -2.789520535549e+03 9.325443531354e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784491 -18.727750 -14.024358 -10.027268 -9.940883 -9.927856 -9.926055 -9.897879 -9.897626 -9.896778 -9.890541 -9.884494 -0.988933 -0.907227 -0.856823 -0.727552 -0.705389 -0.689206 -0.635174 -0.598999 -0.570606 -0.539655 -0.522003 -0.484951 -0.470134 -0.423398 -0.414984 -0.407888 -0.404130 -0.385095 -0.381911 -0.374225 -0.369277 -0.350231 -0.348251 -0.342687 -0.323127 -0.310407 -0.305834 -0.298483 -0.293106 -0.285684 -0.283379 -0.274148 -0.232413 -0.212095 -0.195358 0.007847 0.052875 0.092191 0.094991 0.098849 0.102204 0.109597 0.113719 0.121271 0.124336 0.127368 0.143191 0.150099 0.164042 0.168289 0.169244 0.174624 0.179794 0.182719 0.189562 0.196581 0.198357 0.205687 0.210318 0.215264 0.221406 0.225653 0.230244 0.255350 0.264943 0.272787 0.278533 0.285077 0.288255 0.292903 0.300892 0.318839 0.323401 0.327672 0.338136 0.352277 0.355939 0.368701 0.385214 0.407687 0.410953 0.431522 0.438588 0.442975 0.457926 0.465856 0.477571 0.500383 0.508114 0.515066 0.554146 0.626929 0.645840 0.700961 0.740571 0.776373 0.801942 0.827021 0.838048 0.859513 0.865533 0.881024 0.891190 0.898567 0.949659 0.961387 0.966721 0.997079 1.016177 1.020970 1.043355 1.051830 1.082453 1.097422 1.104210 1.121878 1.125200 1.141318 1.155073 1.167889 1.177001 1.219227 1.239177 1.297426 1.326987 1.372240 1.443872 1.479092 1.696198 1.749911 22.377815 22.477467 22.497496 22.571096 22.593713 22.603276 22.653751 22.659593 22.662022 31.510573 41.535146 41.566894 29.116350 29.117798 22.046344 15.959385 15.959298 15.958358 15.958265 15.958240 15.958385 15.957915 15.958111 15.957883 2.398745 2.735312 1.971028 1.449568 1.445701 1.464854 1.613367 1.592690 1.468937 1.468805 1.358055 1.326224 1.447732 1.298413 1.019220 1.256433 1.174443 1.219907 1.700746 1.233077 1.324868 1.451114 1.416595 1.285242 1.363737 1.148569 1.220258 1.541756 1.340807 1.193296 1.258551 1.657891 2.294048 2.434147 1.950668 2.370768 2.004595 1.426540 1.045010 1.246453 1.071626 1.276591 1.213467 1.104921 1.119373 1.327405 1.497251 1.132079 1.363088 1.575036 1.480306 1.232386 1.008184 1.233241 1.329423 1.215252 1.462785 1.542820 1.204032 1.086630 1.290726 1.368234 1.614248 1.632042 1.537053 1.594809 1.250681 1.229761 1.353976 1.380735 1.587402 1.358747 1.532162 2.060308 1.509639 1.528098 1.429243 1.450169 2.157599 2.173878 2.154166 2.103402 2.537916 2.681084 2.147490 2.427534 2.092425 2.689991 1.749337 2.867929 2.036571 2.312708 2.192529 1.963348 2.439926 2.477360 2.544490 2.789715 2.834292 2.752484 2.761713 2.736559 2.983177 2.774675 3.008710 2.966893 3.033640 2.986403 3.003399 3.005818 2.746229 2.518930 2.604481 2.623879 2.633531 2.603946 2.676605 2.718121 2.707892 2.780363 2.738226 2.733299 2.743412 3.055182 2.704861 2.878184 2.851877 3.873810 5.177450 5.199478 57.394686 57.414126 57.412365 57.412363 57.397315 57.396833 57.375738 57.370098 57.386264 80.073416 105.847243 105.843291 5.548622653597D+02 PT1360.400S 2017-12-20T00:28:54.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.291857 -0.256227 -0.131640 -0.397457 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10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13236 0.85936 0.94495 0.89853 0.98079 1.20029 1.24284 0.20546 0.40615 0.44492 1.13250 0.85922 0.96944 0.85824 1.25926 1.05281 1.07487 0.42966 0.30359 0.37209 1.15913 0.83118 0.81663 0.68378 0.94333 1.02768 1.12337 0.05464 0.18413 0.31227 1.17430 0.81429 0.72329 0.62268 0.87926 0.87550 0.89854 0.13913 0.11257 0.16188 1.17429 0.81427 0.72474 0.61648 0.89916 0.87416 0.88529 0.13642 0.09726 0.14988 1.17430 0.81427 0.72484 0.61522 0.87528 0.88357 0.89901 0.08937 0.13828 0.15725 1.17431 0.81424 0.73157 0.63635 0.83873 0.88830 0.91022 0.09837 0.12337 0.17825 1.17431 0.81426 0.73227 0.63830 0.94858 0.81477 0.87458 0.15797 0.10435 0.13435 1.17450 0.81438 0.79688 0.13795 0.84635 0.82331 0.80362 0.05595 0.10522 0.13535 1.17446 0.81415 0.75046 0.60536 0.67142 0.96769 0.93191 0.03094 0.16529 0.14035 1.17429 0.81430 0.72831 0.59552 0.86711 0.91412 0.88251 0.08144 0.17393 0.13037 1.17425 0.81440 0.72395 0.68679 0.86316 0.92053 0.91924 0.13145 0.22412 0.22278 0.51273 0.29721 0.51503 0.26432 0.51217 0.27853 0.51313 0.28503 0.51323 0.28608 0.51219 0.28164 0.50897 0.23015 0.51331 0.28005 0.51308 0.28522 0.51115 0.22650 0.51616 0.27529 0.50949 0.26219 0.51266 0.28228 0.51167 0.25349 0.51059 0.28280 0.51051 0.26725 0.50991 0.27223 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.315659 -0.311672 -0.136145 -0.401432 -0.371945 -0.371390 -0.393707 -0.393731 0.306487 -0.252041 -0.361888 -0.680670 0.190064 0.220648 0.209300 0.201842 0.200691 0.206174 0.260884 0.206645 0.201709 0.262348 0.208547 0.228320 0.205058 0.234840 0.206608 0.222247 0.217867 0.00000 5.26581195e-01 8.53813951e-01 2.67827943e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3384 2.1702 0.6808 2.6390 -62.7051 -77.5861 -73.3153 -2.0589 -0.4453 -1.5223 8.4971 -6.3839 -2.1132 -2.0589 -0.4453 -1.5223 1.9763 -3.7311 -6.8141 11.7266 -5.7796 1.1858 5.3255 -2.4860 1.6619 3.2900 -3116.6347 -538.0170 -341.0659 -84.1372 -56.5911 -81.4670 -36.8457 -38.3452 -34.6223 -605.7055 -568.0729 -141.8975 -12.0389 -17.7688 -27.9142 0 -557.6526515 3.345E-9 1.88E-5 6.3173892,-4.746296,-1.5710932,-1.5307588,-0.3310392,-1.1317582 C01 [X(C9H17N1O2)] 0.5265812 0.853814 0.2678279 @ -0.000002968 -0.000089069 -0.000016088 -0.000005213 0.000067601 0.000060500 0.000005716 -0.000024870 -0.000018906 -0.000021970 0.000004050 0.000005114 -0.000008480 -0.000000570 -0.000006005 0.000006408 -0.000002025 0.000011755 0.000031683 0.000001640 0.000012392 0.000020806 0.000022123 -0.000002735 -0.000030541 0.000013462 -0.000033683 -0.000024127 0.000002930 -0.000037844 -0.000002269 -0.000016745 0.000016416 -0.000001439 -0.000004836 0.000003588 -0.000016974 0.000011374 -0.000008646 0.000011709 0.000008259 -0.000003789 0.000011910 -0.000000075 -0.000003935 -0.000008337 0.000008357 0.000008343 -0.000008887 0.000002036 -0.000011974 0.000003708 0.000005197 -0.000003030 0.000005210 -0.000001123 -0.000010247 -0.000003479 -0.000000169 0.000024975 -0.000002188 0.000020101 0.000017853 -0.000007713 0.000008171 0.000013792 0.000010594 0.000007150 0.000004508 0.000016679 0.000003366 0.000006773 0.000004394 -0.000011660 -0.000002517 0.000004189 -0.000001727 -0.000012319 0.000008086 -0.000013391 -0.000021793 0.000002225 -0.000026161 0.000006572 0.000001268 0.000006604 0.000000929 154.10179999999997 AuxInfo=1/0/N:12,11,4,5,6,7,8,10,9,3,2,1/E:(4,5)(6,7)/CRV:9.3,11.1/rA:29OO1NCCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s2s3;s1;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000232660 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,11,4,5,6,7,8,10,9,3,2,1/E:(4,5)(6,7)/CRV:9.3,11.1/rA:29OO1NCCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s2s3;s1;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24652.inp" -scrdir="/scratch/" chk=000232660-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232660 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000200 0.000062 0.083661 0.032022 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.464162e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 744.4612892607 154 356 154 47 47 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,11,4,5,6,7,8,10,9,3,2,1/E:(4,5)(6,7)/CRV:9.3,11.1/rA:29OO1NCCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s2s3;s1;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356233 0.000000 2.306602 2.349446 0.000000 4.921508 4.994614 2.914266 0.000000 4.648131 4.017716 2.487640 1.548527 0.000000 3.916882 4.676123 2.486138 1.548178 2.546622 0.000000 3.695033 2.851468 1.478686 2.549159 1.545650 2.959733 0.000000 2.736957 3.709694 1.478440 2.552336 2.963734 1.547128 2.505497 0.000000 1.414088 1.263922 1.378433 4.207758 3.579556 3.623362 2.468398 2.530843 0.000000 1.487095 2.752253 3.661312 6.329530 5.908210 5.337705 4.914196 4.222742 2.448783 0.000000 2.495401 3.356915 4.389761 6.717493 6.247734 5.725096 5.543126 4.956209 3.235394 1.535332 0.000000 3.862501 4.502246 5.856910 8.256918 7.728568 7.264249 6.965883 6.454708 4.613482 2.542644 1.545019 0.000000 5.413893 5.497143 3.324346 1.110311 2.182624 2.182487 2.833420 2.836610 4.697629 6.870086 7.451184 8.983129 0.000000 5.807739 5.879178 3.921117 1.106210 2.194711 2.193861 3.511752 3.514153 5.140194 7.173042 7.390904 8.922845 1.779741 0.000000 4.599860 3.900802 2.791516 2.186842 1.107363 2.836945 2.174476 3.384265 3.581577 5.714320 5.784328 7.231307 3.097417 2.509468 0.000000 5.647914 4.722637 3.434649 2.197490 1.106900 3.512157 2.175758 3.959901 4.476538 6.865323 7.213824 8.656235 2.499212 2.555965 1.784629 0.000000 4.601562 5.667082 3.433654 2.197356 3.512460 1.107037 3.956650 2.176919 4.537159 6.012165 6.427911 7.937419 2.500016 2.554259 3.856160 4.363009 0.000000 3.817148 4.606544 2.788594 2.184559 2.833682 1.107557 3.378245 2.175408 3.626346 5.089654 5.184078 6.705825 3.096029 2.506808 2.675128 3.853142 1.785655 0.000000 3.894892 2.350158 2.096957 3.516704 2.205652 3.940570 1.101568 3.422191 2.499304 4.858782 5.412619 6.718911 3.860040 4.367121 2.490093 2.564448 4.985072 4.170535 0.000000 4.276324 3.551424 2.115845 2.842470 2.184381 3.389274 1.111056 2.802158 3.151341 5.529204 6.362529 7.755801 2.675531 3.853161 3.090866 2.479952 4.203075 4.074386 1.792754 0.000000 3.437760 4.307575 2.114952 2.839542 3.387583 2.182329 2.798173 1.111520 3.204659 4.894281 5.833211 7.278542 2.672281 3.849786 4.075155 4.199872 2.479442 3.089920 3.775878 2.636596 0.000000 2.222701 3.880726 2.105992 3.515192 3.945818 2.201711 3.427714 1.098821 2.617199 3.627900 4.373571 5.818196 3.856377 4.363917 4.180547 4.989071 2.554841 2.491086 4.198745 3.781737 1.789994 0.000000 2.053694 3.742029 4.334428 6.932343 6.695919 5.796206 5.685157 4.610444 3.281677 1.103659 2.195386 2.812950 7.391980 7.789984 6.584031 7.684059 6.308441 5.615520 5.748253 6.181832 5.158112 3.827309 0.000000 2.120467 2.399685 3.892157 6.729436 6.101754 5.931795 4.936484 4.727491 2.557109 1.104955 2.186962 2.824510 7.205181 7.629851 5.957293 6.951171 6.694968 5.773391 4.676202 5.480176 5.286149 4.316761 1.811364 0.000000 2.693400 4.029901 4.519697 6.509943 6.263838 5.366345 5.760723 4.786745 3.612119 2.166659 1.106815 2.187981 7.291490 7.087942 5.765894 7.294367 5.943223 4.719096 5.811186 6.602666 5.727736 4.086486 2.534682 3.091575 0.000000 2.757005 2.864494 4.130952 6.335402 5.672947 5.547876 5.063594 4.924937 3.000810 2.160634 1.105468 2.186237 7.138224 6.957115 5.095442 6.567079 6.381194 4.947568 4.796773 5.983166 5.862179 4.564851 3.093086 2.497603 1.784513 0.000000 4.168632 5.211648 6.358848 8.785359 8.399973 7.664408 7.587769 6.777595 5.158234 2.813113 2.204041 1.106599 9.451920 9.479745 7.981748 9.372973 8.222466 7.161352 7.440477 8.297931 7.527103 6.005860 2.631843 3.206304 2.554715 3.113868 0.000000 4.681284 5.199323 6.526632 8.708865 8.169354 7.739128 7.570694 7.111278 5.347593 3.505794 2.195683 1.104553 9.523880 9.268802 7.544080 9.082289 8.411698 7.050647 7.301127 8.446192 8.017683 6.497626 3.826430 3.831222 2.532112 2.534058 1.785748 0.000000 4.210244 4.370961 6.086140 8.651961 7.963578 7.788620 7.069406 6.873972 4.748417 2.811403 2.201180 1.106023 9.330355 9.376475 7.504916 8.813031 8.541019 7.308767 6.674274 7.811581 7.629167 6.340143 3.179412 2.642849 3.113306 2.545437 1.788494 1.784995 0.000000 C9H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,11,4,5,6,7,8,10,9,3,2,1/E:(4,5)(6,7)/CRV:9.3,11.1/rA:29OO1NCCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s2s3;s1;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9931629 0.4232862 0.3946924 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= 5671 NPrTT= 28269 LenC2= 5277 LenP2D= 17792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.31D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -557.344194910208 -557.283881607816 0.060313302393 -557.526303071526 -0.242421463710 -557.524755114253 0.001547957273 -557.612779087070 -0.088023972816 -557.652406421214 -0.039627334144 -557.652681662846 -0.000275241633 -557.652705970223 -0.000024307377 -557.652707987786 -0.000002017563 -557.652645691941 0.000062295845 -557.652645835853 -0.000000143912 -557.652645834656 0.000000001197 -557.652645930407 -0.000000095750 -557.652645939634 -0.000000009228 -557.652645939928 -0.000000000294 -557.652645939968 -0.000000000040 -557.652645939978 -0.000000000010 -557.652645940 17 5.548622472761e+02 -2.789520717589e+03 9.325445351118e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181804. IVT= 91864 IEndB= 91864 NGot= 402653184 MDV= 331333241 LenX= 331333241 LenY= 331309084 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= 11935 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73098437. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 5.59D-15 1.11D-09 XBig12= 1.31D+02 6.79D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.59D-15 1.11D-09 XBig12= 3.78D+01 2.38D+00. 87 vectors produced by pass 2 Test12= 5.59D-15 1.11D-09 XBig12= 9.55D-02 3.90D-02. 87 vectors produced by pass 3 Test12= 5.59D-15 1.11D-09 XBig12= 2.74D-05 4.69D-04. 39 vectors produced by pass 4 Test12= 5.59D-15 1.11D-09 XBig12= 1.96D-09 4.31D-06. 3 vectors produced by pass 5 Test12= 5.59D-15 1.11D-09 XBig12= 8.71D-14 4.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 390 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.584 -1.559 101.867 0.853 2.596 87.719 194.770 -9.795 180.026 -3.267 11.043 141.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1055.100S 2017-12-20T00:33:24.000+01:00 -18.78449 -18.72775 -14.02435 -10.02726 -9.94088 -9.92785 -9.92606 -9.89788 -9.89762 -9.89678 -9.89054 -9.88449 -0.98893 -0.90722 -0.85682 -0.72755 -0.70539 -0.68921 -0.63517 -0.59900 -0.57061 -0.53965 -0.52200 -0.48495 -0.47013 -0.42340 -0.41498 -0.40788 -0.40413 -0.38509 -0.38191 -0.37422 -0.36927 -0.35023 -0.34825 -0.34268 -0.32312 -0.31041 -0.30583 -0.29848 -0.29311 -0.28568 -0.28338 -0.27415 -0.23241 -0.21209 -0.19535 0.00785 0.05287 0.09220 0.09501 0.09886 0.10221 0.10961 0.11372 0.12127 0.12434 0.12736 0.14321 0.15009 0.16405 0.16829 0.16925 0.17462 0.17980 0.18272 0.18958 0.19659 0.19837 0.20571 0.21032 0.21527 0.22143 0.22572 0.23026 0.25536 0.26500 0.27279 0.27853 0.28509 0.28824 0.29292 0.30091 0.31882 0.32341 0.32764 0.33814 0.35230 0.35595 0.36871 0.38529 0.40767 0.41096 0.43152 0.43861 0.44299 0.45798 0.46587 0.47757 0.50042 0.50809 0.51502 0.55416 0.62692 0.64583 0.70095 0.74056 0.77634 0.80193 0.82703 0.83805 0.85952 0.86555 0.88105 0.89119 0.89856 0.94966 0.96138 0.96672 0.99709 1.01617 1.02097 1.04335 1.05183 1.08246 1.09741 1.10422 1.12188 1.12520 1.14133 1.15508 1.16789 1.17701 1.21923 1.23918 1.29743 1.32700 1.37223 1.44390 1.47912 1.69621 1.74990 22.37782 22.47747 22.49750 22.57109 22.59371 22.60328 22.65375 22.65960 22.66202 31.51058 41.53515 41.56689 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.315598 -0.311726 -0.136457 -0.401363 -0.371816 -0.371718 -0.393715 -0.393238 0.306627 -0.252191 -0.361870 -0.680627 0.190035 0.220656 0.209277 0.201824 0.200726 0.206249 0.260858 0.206656 0.201606 0.262263 0.208566 0.228368 0.205077 0.234847 0.206601 0.222240 0.217844 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.315598 -0.311726 -0.136457 0.009327 0.039284 0.035258 0.073800 0.070631 0.306627 0.184742 0.078054 -0.033941 0.00000 5.84092275e-01 -8.57983135e-01 2.68187568e-02 1.41583940e+02 -1.55893685e+00 1.01866647e+02 8.53198399e-01 2.59556185e+00 8.77189892e+01 -17.4513 -12.6703 -7.3559 0.0003 0.0004 0.0010 29.4480 48.4110 73.5459 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1923 47.4861 73.5104 82.5800 105.2192 152.8573 217.4558 234.5949 247.7356 271.3057 297.2835 345.7228 380.5904 413.6767 438.9239 511.6380 543.9976 610.8973 689.0144 731.4978 765.2433 802.6201 824.7163 846.1451 872.9663 887.9860 898.3143 929.1792 949.1089 993.3615 1021.3646 1046.7564 1058.6251 1087.6619 1120.7679 1126.9793 1136.9990 1154.6340 1160.3870 1218.1828 1248.1241 1249.4703 1256.1542 1274.7236 1293.6206 1306.9353 1327.2535 1335.9704 1341.8214 1345.6664 1354.7852 1370.1872 1390.4007 1408.8274 1454.1015 1455.0954 1461.4323 1464.9473 1470.2331 1475.8836 1478.7065 1478.7981 1487.3071 1638.6850 2949.6548 2954.6969 2966.6268 2976.5543 2985.8042 2987.3688 2997.9569 3018.2838 3036.0564 3046.9952 3047.0911 3055.4290 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