Gaussian 09 GINC-KIMIK2021 CBGUSER 000035357 EM64L-G09RevD.01 5-May-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 172.09389999999996 0 1 AuxInfo=1/0/N:10,11,8,9,5,7,6,13,12,2,4,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:21OOO1O1C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;s5;s6;s5;s7;s5;s8s9;s1s3s6;s2s4s7;s8;s9;s10;s10;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7306.inp" -scrdir="/scratch/" chk=000035357.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 000035357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 20 13 21 12 13 6 8 10 7 12 9 13 11 14 11 15 16 17 18 19 1.3593 0.981 1.3602 0.981 1.2322 1.2334 1.395 1.395 1.4944 1.3949 1.4599 1.3949 1.4576 1.3948 1.0868 1.3948 1.087 1.095 1.0956 1.0951 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 6 6 8 5 5 7 6 6 9 5 5 11 7 7 11 5 5 5 16 16 17 8 8 9 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 20 21 8 10 10 7 12 12 9 13 13 11 14 14 11 15 15 16 17 18 17 18 18 9 19 19 3 6 6 4 7 7 111.8582 111.8532 119.9972 121.2474 118.7555 119.9956 119.8454 120.159 119.9981 121.4434 118.5584 120.0043 120.9873 119.0084 120.0084 121.8467 118.1395 110.5688 111.8346 110.5294 107.1645 109.3709 107.2458 119.9964 119.9857 120.0176 122.5284 112.2588 125.2128 122.3547 112.3496 125.2956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 21 21 8 8 10 10 6 6 10 10 6 6 6 8 8 8 5 5 12 12 5 5 7 7 6 6 13 13 6 6 9 9 5 5 14 14 7 7 15 15 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 13 13 6 6 6 6 8 8 8 8 10 10 10 10 10 10 7 7 7 7 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 11 11 11 11 3 6 4 7 7 12 7 12 11 14 11 14 16 17 18 16 17 18 9 13 9 13 1 3 1 3 11 15 11 15 2 4 2 4 9 19 9 19 8 19 8 19 0.012 -179.9311 -0.0358 -179.9752 0.0001 -179.9647 -179.989 0.0461 0.0045 -179.9626 179.9939 0.0268 59.5385 178.8742 -61.7141 -120.4507 -1.1151 118.2967 -0.0046 -179.9962 179.9602 -0.0315 89.9006 -90.0407 -90.0642 89.9945 0.0045 179.138 179.9963 -0.8701 149.9307 -30.0066 -30.0611 150.0016 -0.0046 -179.8111 179.9631 0.1566 0.0001 179.8066 -179.1652 0.6412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4225 LenP2D= 14923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.58D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00625 0.00873 0.01630 0.01900 0.01933 0.02119 0.02149 0.02156 0.02164 0.02169 0.02213 0.02252 0.03455 0.05309 0.06216 0.07209 0.07258 0.14965 0.15760 0.15958 0.16000 0.16002 0.16036 0.16064 0.16528 0.22102 0.23362 0.24233 0.24700 0.24891 0.24969 0.25045 0.25840 0.27743 0.31322 0.33272 0.34193 0.34226 0.34369 0.35141 0.35183 0.35284 0.36514 0.38954 0.42310 0.43381 0.44254 0.46514 0.46626 0.47440 0.50831 0.51140 0.51961 0.53602 0.87908 0.90632 RFO step: Lambda=-6.00649644D-08. 1 2 3 0.00206105 0.00000336 0.00000000 0.00000267 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.64199 1.88242 2.65132 1.87953 2.36130 2.37107 2.68952 2.67896 2.86804 2.69182 2.84849 2.67826 2.81280 2.66858 2.07121 2.65962 2.06470 2.08757 2.08330 2.08992 2.06898 1.90380 1.89562 2.06474 2.11661 2.10183 2.10035 2.06031 2.12250 2.09692 2.08791 2.09733 2.12113 2.07208 2.08996 2.09031 2.07556 2.11728 1.93647 1.93659 1.94668 1.89296 1.86429 1.88414 2.09272 2.09466 2.09578 2.14237 1.94337 2.19315 2.11882 1.96548 2.19874 -0.16431 3.07170 -0.00442 3.11959 0.01879 -3.12951 -3.12681 0.00808 -0.00388 3.13499 -3.14151 -0.00264 1.10360 -3.07394 -0.97258 -2.04208 0.06357 2.16492 -0.02130 3.07177 3.12723 -0.06287 1.86327 -1.18058 -1.28511 1.95422 0.00846 3.14137 -3.08435 0.04856 2.98575 -0.17439 -0.20437 2.91868 -0.00876 3.14017 3.13559 0.00134 0.00642 3.14066 -3.12628 0.00797 0.00004 -0.00001 0.00010 0.00000 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 -0.00003 0.00048 -0.00002 -0.00013 -0.00019 -0.00001 -0.00005 -0.00008 0.00002 -0.00023 0.00005 -0.00016 0.00003 -0.00001 -0.00009 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00007 -0.00018 -0.00006 0.00008 -0.00003 -0.00003 0.00010 -0.00006 0.00008 0.00015 -0.00025 0.00009 0.00003 -0.00012 -0.00007 -0.00008 0.00016 0.00013 -0.00002 -0.00010 -0.00009 0.00004 0.00003 -0.00001 -0.00009 0.00010 -0.00010 0.00013 0.00001 -0.00012 -0.00013 0.00026 -0.00029 -0.00069 0.00006 0.00007 -0.00018 -0.00004 -0.00051 -0.00037 0.00021 0.00017 0.00054 0.00050 -0.00112 -0.00115 -0.00119 -0.00145 -0.00149 -0.00153 -0.00003 -0.00026 -0.00018 -0.00041 0.00210 0.00169 0.00224 0.00183 0.00022 0.00020 0.00044 0.00042 -0.00170 -0.00169 -0.00192 -0.00191 -0.00003 0.00005 0.00001 0.00009 -0.00019 -0.00027 -0.00018 -0.00026 -0.00001 -0.00001 0.00008 0.00000 0.00004 -0.00001 0.00007 0.00001 0.00005 0.00001 -0.00004 0.00000 0.00006 -0.00002 0.00000 0.00005 -0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00010 -0.00014 0.00001 0.00005 -0.00006 0.00002 0.00008 -0.00009 -0.00005 0.00001 0.00002 -0.00003 0.00002 0.00000 0.00004 -0.00001 -0.00004 0.00004 0.00001 -0.00002 0.00006 -0.00002 -0.00006 0.00001 -0.00002 0.00001 -0.00001 -0.00014 0.00015 0.00000 -0.00005 0.00005 0.00001 0.00003 -0.00002 -0.00014 0.00012 0.00053 0.00010 0.00051 -0.00002 -0.00001 0.00000 0.00001 -0.00131 -0.00121 -0.00130 -0.00133 -0.00123 -0.00132 -0.00004 -0.00055 -0.00047 -0.00098 0.00138 0.00141 0.00180 0.00183 -0.00014 -0.00010 0.00037 0.00041 -0.00073 -0.00086 -0.00124 -0.00137 -0.00017 -0.00009 -0.00017 -0.00009 0.00024 0.00016 0.00021 0.00013 0.00033 -0.00004 0.00055 -0.00002 -0.00009 -0.00020 0.00006 -0.00004 -0.00003 0.00003 -0.00027 0.00005 -0.00009 0.00001 -0.00001 -0.00004 -0.00003 -0.00005 -0.00002 0.00000 -0.00001 -0.00018 -0.00031 -0.00004 0.00013 -0.00009 -0.00002 0.00017 -0.00015 0.00003 0.00017 -0.00022 0.00006 0.00005 -0.00011 -0.00003 -0.00009 0.00012 0.00017 -0.00001 -0.00012 -0.00003 0.00002 -0.00003 0.00000 -0.00011 0.00011 -0.00011 -0.00001 0.00015 -0.00013 -0.00018 0.00031 -0.00028 -0.00066 0.00004 -0.00007 -0.00006 0.00049 -0.00041 0.00014 0.00019 0.00016 0.00054 0.00051 -0.00243 -0.00236 -0.00249 -0.00279 -0.00272 -0.00285 -0.00007 -0.00081 -0.00065 -0.00138 0.00348 0.00310 0.00404 0.00366 0.00008 0.00010 0.00081 0.00083 -0.00243 -0.00255 -0.00316 -0.00328 -0.00019 -0.00003 -0.00016 0.00000 0.00005 -0.00011 0.00003 -0.00013 2.64232 1.88238 2.65187 1.87952 2.36120 2.37087 2.68958 2.67893 2.86801 2.69185 2.84822 2.67832 2.81271 2.66858 2.07120 2.65958 2.06468 2.08752 2.08328 2.08992 2.06897 1.90362 1.89531 2.06470 2.11674 2.10174 2.10033 2.06048 2.12235 2.09694 2.08808 2.09711 2.12120 2.07213 2.08985 2.09028 2.07547 2.11741 1.93664 1.93658 1.94656 1.89293 1.86431 1.88411 2.09272 2.09455 2.09589 2.14226 1.94336 2.19330 2.11869 1.96530 2.19904 -0.16458 3.07104 -0.00438 3.11952 0.01873 -3.12902 -3.12722 0.00822 -0.00369 3.13515 -3.14097 -0.00213 1.10117 -3.07630 -0.97507 -2.04487 0.06085 2.16208 -0.02138 3.07096 3.12659 -0.06426 1.86675 -1.17748 -1.28107 1.95788 0.00854 3.14147 -3.08354 0.04939 2.98332 -0.17694 -0.20753 2.91540 -0.00895 3.14014 3.13542 0.00133 0.00647 3.14055 -3.12625 0.00784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000015 0.008124 0.002061 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.264280e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 20 13 21 12 13 6 8 10 7 12 9 13 11 14 11 15 16 17 18 19 1.3981 0.9961 1.403 0.9946 1.2495 1.2547 1.4232 1.4176 1.5177 1.4244 1.5074 1.4173 1.4885 1.4121 1.096 1.4074 1.0926 1.1047 1.1024 1.1059 1.0949 -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 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 12 13 6 6 8 5 5 7 6 6 9 5 5 11 7 7 11 5 5 5 16 16 17 8 8 9 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 20 21 8 10 10 7 12 12 9 13 13 11 14 14 11 15 15 16 17 18 17 18 18 9 19 19 3 6 6 4 7 7 109.0796 108.6113 118.3011 121.2727 120.4258 120.3412 118.0472 121.6104 120.1445 119.6285 120.1684 121.532 118.7217 119.7461 119.7657 118.9209 121.3115 110.9517 110.9582 111.5366 108.4584 106.8162 107.9534 119.9039 120.0152 120.0795 122.7485 111.3469 125.6581 121.3994 112.6136 125.9783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 21 21 8 8 10 10 6 6 10 10 6 6 6 8 8 8 5 5 12 12 5 5 7 7 6 6 13 13 6 6 9 9 5 5 14 14 7 7 15 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 12 12 13 13 6 6 6 6 8 8 8 8 10 10 10 10 10 10 7 7 7 7 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 11 11 11 3 6 4 7 7 12 7 12 11 14 11 14 16 17 18 16 17 18 9 13 9 13 1 3 1 3 11 15 11 15 2 4 2 4 9 19 9 19 8 19 8 -9.4141 175.9957 -0.2531 178.7394 1.0764 -179.3077 -179.1529 0.4631 -0.2223 179.6215 -179.995 -0.1513 63.2316 -176.1239 -55.725 -117.0026 3.642 124.0409 -1.2207 175.9996 179.1773 -3.6024 106.7576 -67.642 -73.6315 111.9688 0.4849 179.9872 -176.7203 2.7821 171.0708 -9.9918 -11.7096 167.2278 -0.502 179.9187 179.6558 0.0765 0.3677 179.9467 -179.1224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.09389999999996 AuxInfo=1/0/N:10,11,8,9,5,7,6,13,12,2,4,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:21OOO1O1C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;s5;s6;s5;s7;s5;s8s9;s1s3s6;s2s4s7;s8;s9;s10;s10;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.431772 0.000000 2.273118 4.796391 0.000000 3.343035 2.273084 2.948554 0.000000 3.188218 4.713370 3.268814 4.331140 0.000000 2.341409 3.590722 2.392487 2.958497 1.394976 0.000000 3.193610 2.341451 3.272840 2.392375 2.416045 1.394895 0.000000 4.423129 4.911855 4.542424 5.072919 1.394976 2.416134 2.789758 0.000000 4.426941 2.719208 4.545293 3.563722 2.789715 2.416036 1.394929 2.415824 0.000000 3.421183 6.058594 3.456185 5.351033 1.494381 2.518306 3.794891 2.486934 4.283865 0.000000 4.927526 4.088493 5.061719 4.765020 2.416087 2.789905 2.416063 1.394821 1.394783 3.774143 0.000000 1.359267 4.138092 1.232177 2.770947 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0.00416 0.00178 -0.01462 0.07231 0.02809 -0.02825 -0.05098 -0.01905 -0.04175 0.03765 0.11487 -0.07220 0.12556 0.05898 -0.21403 0.01811 -0.08322 -0.12311 0.00730 -0.12800 0.00799 -0.27180 -0.13425 0.12508 0.10539 0.05434 -0.53261 0.02835 -0.14012 0.03494 0.50647 -0.02727 0.11996 -0.33758 0.32368 0.23000 0.14966 0.41797 0.08938 -0.37044 -0.07009 -0.74336 0.07450 0.00668 0.21844 -0.00681 -0.02896 0.01466 -0.07379 -0.53206 -0.16275 0.16318 -0.00595 -0.00403 -0.00308 0.00411 -0.00110 -0.00047 -0.00034 0.00266 -0.00068 0.00526 -0.02554 -0.00251 0.00044 -0.00003 0.00026 0.00009 -0.00010 0.00070 -0.00156 0.00091 0.00131 0.00070 0.00059 0.00050 0.00001 0.00030 0.00115 0.00405 0.00026 0.00754 -0.01201 -0.00125 0.01659 0.02350 -0.02057 0.05871 0.00227 0.07242 0.04536 0.04145 0.00043 0.02448 0.01280 0.02213 0.02311 0.02040 0.00183 0.00122 0.01388 -0.01857 0.07871 0.01432 -0.02404 0.06256 0.00606 0.00310 0.04964 -0.03221 -0.01320 0.00620 -0.06661 -0.13016 -0.01651 0.04025 0.65791 1.20172 -0.02260 0.25814 0.43521 0.02670 -0.41622 -0.02523 -0.45595 -0.30395 0.09849 0.28036 -0.06402 0.34498 -0.11424 -0.40011 0.00989 -0.32171 0.10362 -0.15877 -0.27851 -0.26898 0.24187 0.08774 -0.58658 0.06349 -0.17298 -0.14911 -0.32033 -0.04055 0.32370 -0.31658 -0.10990 0.28466 -0.00776 -0.16405 -0.55509 -0.15108 -0.37213 -0.15469 -0.29979 -0.01449 0.05068 0.03813 -0.02924 0.03649 -0.00850 0.08788 -0.03163 -0.03603 0.02745 0.07100 0.32873 -0.14856 -0.40795 -0.02532 1.57446 -0.16920 -0.02505 0.00899 -0.91969 0.11805 0.09919 1.06719 0.35539 -0.59961 -0.34501 -0.67115 -0.59687 -0.08659 -0.22188 -0.61364 -0.10446 0.13068 0.16060 0.05565 -0.20902 -0.03982 0.01521 0.57427 -0.02551 -0.22297 -0.04488 0.03145 0.06550 -0.07181 0.01425 -0.00500 -0.00005 -0.01915 -0.01487 -0.00099 0.01067 -0.00568 -0.00581 0.00035 -0.00003 -0.00003 0.00003 0.00022 0.00003 -0.00005 0.00012 -0.00003 -0.00007 0.00001 0.00009 0.00000 0.08442 -0.04228 -0.08298 0.02629 -0.01771 0.04747 0.01328 -0.08375 0.07041 0.10519 0.13778 -0.05839 0.05760 -0.06877 -0.03195 0.03658 -0.05522 -0.03432 0.03923 -0.00734 0.02410 0.03704 -0.04867 0.06826 0.07696 -0.00988 0.06960 -0.01942 -0.00401 -0.00099 0.00610 0.02016 -0.00747 -0.00050 0.01226 0.01291 0.00750 -0.03375 0.16674 -0.09244 -0.00988 -0.01921 0.00755 -0.00392 -0.04769 0.01099 -0.06677 0.03364 0.00076 -0.06061 -0.02187 -0.02888 -0.01629 0.01643 -0.06519 -0.01248 0.04133 -0.01221 0.00491 0.04090 -0.02983 0.01921 0.04461 -0.00538 0.00208 -0.03030 -0.00394 -0.01435 -0.00775 0.06100 -0.00141 0.04519 -0.03155 0.11218 -0.02908 -0.14936 0.00018 0.00951 -0.07123 -0.01708 -0.07161 0.05726 0.00165 -0.01621 0.25037 -0.07211 0.12742 -0.06436 0.05656 -0.06303 0.09094 0.22660 -0.11814 -0.28675 -0.14211 -0.44014 0.38650 0.17003 0.19041 0.23966 -0.20108 0.19505 0.09454 -0.59481 0.20558 0.48626 -0.26997 -0.21195 0.38914 0.11864 -0.25310 0.14458 -0.14578 -0.14442 -0.04942 0.00430 0.55763 -0.12559 0.16440 -0.39151 -0.00365 -0.00477 0.00359 0.00192 -0.00441 -0.00120 -0.00149 -0.00828 -0.00269 -0.02588 -0.00376 0.01427 -0.00019 0.00043 0.00004 0.00005 -0.00007 -0.00169 0.00049 0.00149 0.00022 0.00040 0.00074 0.00018 0.00008 0.00022 0.00505 -0.00276 0.00598 -0.00168 -0.00821 0.01326 0.00587 -0.02854 0.02904 0.04574 0.06778 -0.03370 0.04132 -0.04532 -0.02597 0.02049 -0.02020 -0.02412 0.02435 -0.00292 0.00878 0.02320 -0.04100 0.04411 0.05554 -0.00014 0.05305 -0.00810 -0.00296 -0.00242 0.01313 0.03850 0.01084 -0.00686 0.03746 0.05580 0.03381 -0.15032 1.18940 -0.65688 -0.12802 -0.24556 0.02493 -0.02817 -0.42520 0.23264 -0.52372 0.48647 0.03684 -0.50103 -0.01338 -0.25754 -0.15503 -0.09881 -0.14714 -0.24036 0.32859 -0.13104 0.36760 0.39418 -0.51161 -0.14979 -0.04573 0.00653 0.12175 -0.27092 0.00782 -0.12186 -0.41387 -0.01039 -0.13887 0.22289 0.18105 0.03615 -0.07950 -0.34297 0.01188 0.43937 -0.12383 0.22436 -0.11351 0.10956 0.00591 -0.15119 -0.17980 -0.01078 -0.06233 0.00433 0.15717 -0.08445 0.20559 -0.38015 0.49472 0.29966 0.25724 1.33131 -0.79354 -0.46867 -0.16804 -0.20103 0.42028 -0.21166 -0.24706 1.13682 -0.54743 -0.29539 -0.38177 -0.35767 0.52788 0.12526 -0.26332 0.40147 -0.09075 -0.09603 -0.08920 0.06141 -0.16634 0.09906 -0.19396 0.28262 -0.02938 0.05499 -0.05584 -0.01444 0.05946 0.02453 0.03451 0.01102 0.01992 -0.01280 -0.00396 -0.00880 -0.00074 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13230 0.85941 0.95354 0.86571 1.24682 1.08769 1.13997 0.48827 0.28375 0.33208 1.13228 0.85946 0.95003 0.87233 1.03416 1.20666 1.23874 0.22942 0.41738 0.47051 1.13253 0.85913 0.97818 0.85567 1.02303 1.20509 1.15322 0.35588 0.33770 0.29770 1.13250 0.85917 0.97352 0.86229 1.27142 1.07605 1.04332 0.40086 0.25741 0.34898 1.17435 0.81388 0.76073 0.36054 0.91486 0.93130 0.76072 -0.18356 -0.08653 0.20591 1.17421 0.81371 0.75923 0.38389 0.94074 0.90620 0.81585 -0.06842 -0.08550 0.18905 1.17424 0.81383 0.75747 0.40744 0.90090 0.94228 0.81444 -0.04306 -0.14056 0.22411 1.17437 0.81400 0.75709 0.52975 0.94870 0.92608 0.75430 0.21689 0.08304 0.23686 1.17435 0.81399 0.75510 0.54552 0.94777 0.93457 0.74970 0.10011 0.10486 0.22229 1.17413 0.81427 0.72289 0.73035 0.90294 0.91993 0.94056 0.18805 0.20578 0.22246 1.17438 0.81409 0.75763 0.50848 0.92642 0.94905 0.75025 -0.04834 0.14684 0.23559 1.17451 0.81374 0.80517 0.26971 0.74851 0.92577 0.81261 0.19412 0.15935 0.07493 1.17451 0.81377 0.80595 0.21005 0.92016 0.81396 0.75898 0.15140 0.11453 0.14504 0.51973 0.22989 0.51535 0.21312 0.51025 0.23395 0.51464 0.25232 0.51068 0.24473 0.51964 0.23843 0.47698 0.13894 0.47666 0.13640 -1.4276 -2.0351 2.0630 3.2304 -60.8585 -67.5856 -80.3890 -3.4648 3.7054 8.7913 8.7525 2.0254 -10.7780 -3.4648 3.7054 8.7913 32.0097 2.2937 -2.6022 -2.5343 -21.6002 10.1985 6.1075 2.0208 21.1432 7.3104 -1125.4212 -991.7410 -201.4244 -49.9293 43.8399 48.9682 84.6813 -2.3998 -0.0463 -407.8689 -272.6872 -230.2524 3.8391 8.6854 0.0883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:10,11,8,9,5,7,6,13,12,2,4,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:21OOO1O1C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;s5;s6;s5;s7;s5;s8s9;s1s3s6;s2s4s7;s8;s9;s10;s10;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.493674 0.000000 2.325088 5.178036 0.000000 2.915852 2.318855 3.287098 0.000000 3.380588 4.874684 3.174464 4.358871 0.000000 2.400210 3.720715 2.455496 2.944746 1.423232 0.000000 3.148092 2.406242 3.509778 2.446266 2.470394 1.424450 0.000000 4.586364 5.022234 4.512447 5.131579 1.417646 2.438945 2.815064 0.000000 4.431967 2.753106 4.763967 3.686449 2.855247 2.462799 1.417276 2.440629 0.000000 3.722632 6.253822 3.183205 5.354989 1.517702 2.563517 3.869333 2.548007 4.372827 0.000000 5.017560 4.159494 5.167438 4.874326 2.469372 2.831361 2.443362 1.412149 1.407411 3.855653 0.000000 1.398080 4.333550 1.249544 2.713700 2.513000 1.507358 2.559689 3.809403 3.854775 2.920055 4.338444 0.000000 3.254163 1.403016 3.778204 1.254715 3.826696 2.518134 1.488471 4.302190 2.518833 5.079967 3.806625 2.951508 0.000000 5.446377 6.088894 5.270696 6.208237 2.168959 3.429695 3.911098 1.096036 3.432045 2.735118 2.175163 4.679820 5.398042 0.000000 5.194626 2.366003 5.628951 3.957736 3.947640 3.445119 2.167984 3.439961 1.092594 5.465270 2.184686 4.725349 2.714415 4.346777 0.000000 3.964339 6.553209 2.744404 5.387464 2.173203 2.905904 4.237629 3.259461 4.880363 1.104696 4.487648 2.933752 5.294731 3.471987 5.949514 0.000000 4.750963 7.044412 4.259286 6.360271 2.171570 3.473545 4.641539 2.637984 4.868006 1.102434 4.048473 4.009446 5.967799 2.360171 5.943079 1.790782 0.000000 3.251272 6.499700 3.184334 5.433357 2.181478 2.866613 4.222748 3.307355 4.895208 1.105938 4.526583 2.833330 5.286797 3.542613 5.967896 1.774922 1.786084 0.000000 6.081121 4.796653 6.244348 5.826305 3.456367 3.926183 3.437546 2.177083 2.173507 4.724543 1.094857 5.433164 4.689382 2.503640 2.524015 5.377053 4.721568 5.429227 0.000000 0.996133 5.146125 2.407680 3.274890 4.217215 3.264662 4.020438 5.496314 5.358701 4.337100 5.975356 1.964023 3.908907 6.322658 6.087436 4.403879 5.382903 3.769654 7.048944 0.000000 4.870681 0.994606 5.565541 2.377621 5.713262 4.462305 3.259292 5.968369 3.739208 7.024645 5.146479 4.821438 1.961733 7.045552 3.318280 7.248546 7.876537 7.209545 5.780535 5.372200 0.000000 0.9960780 0.8339961 0.4930791 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4206 LenP2D= 14810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.91D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -647.556687566304 -647.427682371887 0.129005194418 -647.708507416381 -0.280825044495 -647.769323514988 -0.060816098607 -647.866042297016 -0.096718782027 -647.871157332259 -0.005115035243 -647.871716149597 -0.000558817338 -647.871837598936 -0.000121449339 -647.871865616544 -0.000028017608 -647.871867315577 -0.000001699033 -647.871865684190 0.000001631387 -647.871865945216 -0.000000261025 -647.871865914316 0.000000030900 -647.871865956573 -0.000000042257 -647.871865958829 -0.000000002256 -647.871865958979 -0.000000000150 -647.871865958999 -0.000000000020 -647.871865959009 -0.000000000009 -647.871865959 18 6.458363636079e+02 -3.087951837120e+03 1.008793723956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.61654872e-01 -8.00662053e-01 8.11656521e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.001716810 -0.003758737 0.031258129 0.007076326 -0.027556135 0.013878714 -0.002357195 0.018651617 -0.022687025 0.015783830 0.028742186 -0.009990313 -0.018215663 0.004164743 -0.000208651 -0.001238906 -0.008146123 0.000481121 0.002497794 -0.012077609 0.002438950 -0.001764356 -0.009892642 -0.000573364 -0.002295039 -0.017967172 -0.001056036 -0.005993379 0.004559286 0.000069776 -0.001355063 -0.009626048 -0.000956028 0.004931983 0.006678700 -0.009784637 -0.005833746 0.002594171 -0.001158907 -0.006206944 0.001541974 0.000256412 0.006616691 0.000814731 0.001270567 0.000320888 0.007259203 -0.003014815 -0.003558146 -0.002934711 0.000072236 0.000124859 0.007123852 0.003861176 -0.001141317 -0.006035771 -0.000290791 0.004259547 0.011576449 -0.001894900 0.010064645 0.004288037 -0.001971614 0.031258129 0.009724100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -647.887538457156 -647.887585597094 -0.000047139938 -647.887585156788 0.000000440306 -647.887585875781 -0.000000718993 -647.887586006644 -0.000000130863 -647.887586038543 -0.000000031899 -647.887586039075 -0.000000000532 -647.887586039141 -0.000000000066 -647.887586039128 0.000000000013 -647.887586039 9 6.449291642611e+02 -3.061246505238e+03 9.960269142009e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 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 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 -18.818200 -18.809109 -18.773911 -18.768784 -10.046951 -10.044022 -9.946555 -9.945104 -9.941914 -9.927746 -9.927288 -9.926974 -9.901225 -1.024893 -1.016408 -0.943431 -0.937426 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1.173369 1.194771 1.277172 1.308444 1.441365 1.584110 1.660294 1.678796 1.751440 22.242496 22.480775 22.502270 22.564076 22.582218 22.625405 22.661395 22.691261 22.781526 41.447352 41.471403 41.529618 41.551310 29.116124 29.115957 29.116806 29.116818 15.956250 15.956335 15.953466 15.952494 15.955509 15.954719 15.954574 15.955071 15.955429 2.496759 2.520613 2.849189 2.856220 1.527436 1.580500 1.644975 1.573944 1.662514 1.742133 1.647381 1.749256 1.396461 1.718898 1.404361 1.843349 2.091142 1.893784 1.737142 1.421144 1.110746 1.781532 1.419867 1.888529 2.024388 1.343662 1.412844 1.765373 2.323864 2.445359 1.527153 1.908280 1.980334 2.115901 1.852091 1.791344 2.092254 1.947738 1.597081 1.583810 1.481816 1.683713 1.260519 1.441827 1.550835 1.658811 1.871119 1.713295 1.364630 1.352550 1.645667 1.302929 1.676854 1.636829 1.405639 1.820960 1.326149 1.415581 1.431096 2.006952 1.560413 1.521237 1.635316 1.608106 1.769784 2.220742 1.629784 2.153202 1.543396 2.285359 1.860973 2.160942 2.064344 1.908082 2.222046 2.134751 1.942807 2.628860 2.382337 2.188669 1.728164 2.680201 2.453012 2.926000 2.376705 2.842172 2.388721 2.592012 2.498816 2.379179 2.577446 2.557769 2.554728 2.633182 2.672619 2.930149 2.832388 2.755369 2.746106 2.955207 2.953315 2.910022 2.995688 2.964992 2.951905 2.637617 2.642845 2.977940 2.689887 2.610880 2.649558 3.051125 3.097581 2.743925 2.709741 2.976301 4.719191 4.948912 5.180215 5.252152 57.412521 57.403357 57.398398 57.404736 57.406136 57.398128 57.389556 57.398503 57.386732 105.854989 105.851540 105.842235 105.840493 6.449291642611D+02 PT1276.300S Fri May 5 16:19:05 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C C C H H H H H H H H -0.389551 -0.410977 -0.198125 -0.225513 0.347822 0.171045 0.148913 -0.441080 -0.348251 -0.821358 -0.214403 0.021576 0.091637 0.250373 0.271523 0.255797 0.233037 0.244587 0.241926 0.384084 0.386940 0.00000 -10.04402 -9.94656 -9.94510 -9.94191 -9.92775 -9.92729 -9.92697 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1.75144 22.24250 22.48077 22.50227 22.56408 22.58222 22.62540 22.66140 22.69126 22.78153 41.44735 41.47140 41.52962 41.55131 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 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 -18.81820 -18.80911 -18.77391 -18.76878 -10.04695 -10.04402 -9.94656 -9.94510 -9.94191 -9.92775 -9.92729 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0920 -2.3597 1.2943 2.9045 -60.4806 -69.8929 -79.8508 -1.1374 1.2099 7.1926 9.5942 0.1819 -9.7761 -1.1374 1.2099 7.1926 35.2919 -5.2622 -12.4177 1.1529 -19.4178 -0.9264 9.2093 2.6466 19.6227 3.6004 -1159.3963 -1081.0873 -183.6509 -39.9916 -8.7901 85.0401 75.8737 -28.3775 -8.1381 -431.4730 -278.8107 -238.3328 3.1391 -0.2924 6.3143 0 -647.887586 8.874E-9 2.939E-5 7.1330495,0.1352211,-7.2682705,-0.8455945,0.8995022,5.3475338 C01 [X(C9H8O4)] -0.4296186 -0.9283759 0.5092306 @ 0.000020098 0.000011936 0.000037544 0.000057403 -0.000091599 0.000022843 -0.000007764 0.000006847 0.000015133 -0.000003580 -0.000040450 -0.000005533 -0.000003430 -0.000017661 -0.000005544 -0.000004719 0.000036003 -0.000011073 0.000020321 0.000005705 0.000024948 -0.000009645 0.000013499 0.000029883 -0.000000636 -0.000009824 -0.000006670 0.000003524 -0.000000516 -0.000022049 0.000016037 -0.000008856 0.000005917 -0.000014222 -0.000042003 -0.000073432 -0.000053647 0.000143223 -0.000027643 0.000003606 -0.000008696 -0.000000031 0.000004306 0.000005130 0.000004106 0.000001004 0.000003042 0.000011484 -0.000003847 -0.000005807 -0.000011889 -0.000010459 -0.000012055 0.000016761 -0.000000410 -0.000001252 0.000010913 -0.000008657 -0.000003382 -0.000011763 -0.000005283 0.000016715 -0.000003904 172.09389999999996 AuxInfo=1/0/N:10,11,8,9,5,7,6,13,12,2,4,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:21OOO1O1C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;s5;s6;s5;s7;s5;s8s9;s1s3s6;s2s4s7;s8;s9;s10;s10;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000035357 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:10,11,8,9,5,7,6,13,12,2,4,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:21OOO1O1C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;s5;s6;s5;s7;s5;s8s9;s1s3s6;s2s4s7;s8;s9;s10;s10;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7959.inp" -scrdir="/scratch/" chk=000035357-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 000035357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000154 0.000034 0.006429 0.002548 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.741066e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 772.4028510210 146 344 146 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 21 21 21 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 0 172.09389999999996 AuxInfo=1/0/N:10,11,8,9,5,7,6,13,12,2,4,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:21OOO1O1C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;s5;s6;s5;s7;s5;s8s9;s1s3s6;s2s4s7;s8;s9;s10;s10;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.493675 0.000000 2.325088 5.178036 0.000000 2.915853 2.318854 3.287098 0.000000 3.380589 4.874684 3.174464 4.358871 0.000000 2.400210 3.720715 2.455496 2.944745 1.423233 0.000000 3.148092 2.406242 3.509778 2.446265 2.470395 1.424450 0.000000 4.586365 5.022234 4.512447 5.131579 1.417646 2.438946 2.815064 0.000000 4.431967 2.753106 4.763966 3.686449 2.855246 2.462799 1.417276 2.440629 0.000000 3.722632 6.253822 3.183205 5.354988 1.517701 2.563516 3.869333 2.548006 4.372826 0.000000 5.017560 4.159493 5.167438 4.874326 2.469373 2.831362 2.443362 1.412150 1.407410 3.855654 0.000000 1.398080 4.333549 1.249544 2.713700 2.513000 1.507357 2.559688 3.809403 3.854774 2.920055 4.338443 0.000000 3.254164 1.403015 3.778204 1.254715 3.826696 2.518135 1.488471 4.302190 2.518833 5.079967 3.806625 2.951508 0.000000 5.446377 6.088894 5.270696 6.208237 2.168958 3.429695 3.911098 1.096036 3.432045 2.735117 2.175164 4.679819 5.398042 0.000000 5.194627 2.366004 5.628951 3.957736 3.947641 3.445120 2.167985 3.439961 1.092595 5.465270 2.184686 4.725349 2.714415 4.346778 0.000000 3.964339 6.553209 2.744405 5.387465 2.173203 2.905904 4.237629 3.259461 4.880362 1.104696 4.487648 2.933753 5.294732 3.471987 5.949514 0.000000 4.750964 7.044412 4.259286 6.360272 2.171570 3.473545 4.641540 2.637984 4.868006 1.102435 4.048474 4.009447 5.967799 2.360170 5.943079 1.790782 0.000000 3.251272 6.499700 3.184335 5.433357 2.181478 2.866613 4.222749 3.307355 4.895208 1.105939 4.526583 2.833330 5.286798 3.542613 5.967896 1.774922 1.786084 0.000000 6.081121 4.796654 6.244348 5.826305 3.456367 3.926183 3.437547 2.177083 2.173507 4.724542 1.094857 5.433163 4.689382 2.503640 2.524015 5.377053 4.721568 5.429227 0.000000 0.996132 5.146124 2.407680 3.274889 4.217216 3.264662 4.020437 5.496314 5.358701 4.337100 5.975356 1.964023 3.908907 6.322658 6.087436 4.403879 5.382904 3.769655 7.048944 0.000000 4.870681 0.994605 5.565541 2.377621 5.713262 4.462304 3.259291 5.968368 3.739207 7.024644 5.146478 4.821438 1.961733 7.045552 3.318279 7.248546 7.876537 7.209545 5.780535 5.372200 0.000000 C9H8O4 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 0 172.09389999999996 AuxInfo=1/0/N:10,11,8,9,5,7,6,13,12,2,4,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:21OOO1O1C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;s5;s6;s5;s7;s5;s8s9;s1s3s6;s2s4s7;s8;s9;s10;s10;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.9960780 0.8339961 0.4930792 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= 4465 NPrTT= 23302 LenC2= 4206 LenP2D= 14810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.91D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -647.581088526834 -647.440540810720 0.140547716114 -647.735476122431 -0.294935311711 -647.805776194069 -0.070300071638 -647.881517655968 -0.075741461899 -647.886963407566 -0.005445751598 -647.887471363037 -0.000507955471 -647.887558335597 -0.000086972561 -647.887563368622 -0.000005033025 -647.887564815543 -0.000001446921 -647.887545960571 0.000018854972 -647.887546152221 -0.000000191650 -647.887546103338 0.000000048883 -647.887546179733 -0.000000076395 -647.887546189441 -0.000000009709 -647.887546189658 -0.000000000216 -647.887546189691 -0.000000000034 -647.887546189692 0.000000000000 -647.887546190 18 6.449294760441e+02 -3.061247206496e+03 9.960273332416e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177118. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.05D-15 1.52D-09 XBig12= 2.94D+02 8.29D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.05D-15 1.52D-09 XBig12= 1.32D+02 2.46D+00. 63 vectors produced by pass 2 Test12= 7.05D-15 1.52D-09 XBig12= 7.28D-01 1.09D-01. 63 vectors produced by pass 3 Test12= 7.05D-15 1.52D-09 XBig12= 4.54D-04 1.81D-03. 49 vectors produced by pass 4 Test12= 7.05D-15 1.52D-09 XBig12= 8.23D-08 2.89D-05. 8 vectors produced by pass 5 Test12= 7.05D-15 1.52D-09 XBig12= 7.62D-12 2.60D-07. 3 vectors produced by pass 6 Test12= 7.05D-15 1.52D-09 XBig12= 1.26D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 312 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.325 2.575 132.924 -2.319 3.166 59.476 247.238 5.242 277.161 -11.723 21.651 112.317 (Enter /mnt/data/applications/G09/g09/l716.exe) PT803.400S Fri May 5 16:22:45 2017 -18.81820 -18.80911 -18.77391 -18.76878 -10.04695 -10.04402 -9.94654 -9.94509 -9.94190 -9.92773 -9.92728 -9.92696 -9.90122 -1.02489 -1.01641 -0.94343 -0.93743 -0.80906 -0.72957 -0.71891 -0.65087 -0.62037 -0.59482 -0.55084 -0.53875 -0.48543 -0.46102 -0.44279 -0.42631 -0.42036 -0.41250 -0.40485 -0.38913 -0.38366 -0.37481 -0.36118 -0.34862 -0.34229 -0.33223 -0.32865 -0.32063 -0.28599 -0.27181 -0.25468 -0.24325 -0.24110 -0.22936 -0.10153 -0.06742 -0.04263 -0.00872 0.03221 0.04373 0.08706 0.08924 0.09863 0.12348 0.13201 0.13933 0.14430 0.15482 0.16352 0.16720 0.19071 0.20767 0.21864 0.22575 0.23701 0.24832 0.26066 0.26575 0.27151 0.27667 0.29661 0.31184 0.33538 0.34596 0.35213 0.35919 0.36898 0.37179 0.37507 0.39523 0.40125 0.41071 0.42042 0.43239 0.43590 0.44612 0.46212 0.48669 0.49566 0.51052 0.55068 0.55766 0.59208 0.59970 0.60532 0.61856 0.62521 0.64130 0.68748 0.69649 0.71542 0.73597 0.75931 0.78471 0.80289 0.81141 0.82937 0.83794 0.87369 0.89647 0.91370 0.92743 0.96583 1.00162 1.01035 1.04719 1.07039 1.08433 1.09847 1.12691 1.16903 1.17335 1.19479 1.27718 1.30848 1.44134 1.58412 1.66029 1.67880 1.75146 22.24251 22.48078 22.50227 22.56409 22.58223 22.62541 22.66141 22.69127 22.78154 41.44735 41.47140 41.52962 41.55131 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 O O O O C C C C C C C C C H H H H H H H H -0.398709 -0.437099 -0.220768 -0.240628 0.335705 0.159829 0.134061 -0.412953 -0.340560 -0.809798 -0.208933 0.053097 0.122031 0.242383 0.281281 0.267117 0.226286 0.239236 0.237939 0.382714 0.387770 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.015995 -0.049329 -0.220768 -0.240628 0.335705 0.159829 0.134061 -0.170569 -0.059279 -0.077160 0.029006 0.053097 0.122031 0.00000 1.98779541e-01 9.78572624e-01 5.55493101e-01 1.34325194e+02 2.57467713e+00 1.32923530e+02 -2.31858119e+00 3.16636951e+00 5.94758612e+01 -5.7108 -1.9035 0.0003 0.0007 0.0007 6.8788 27.2805 78.0048 110.5810 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2775 78.0027 110.5807 127.3662 153.5127 163.1915 199.6522 209.1690 301.9475 338.7954 361.7751 409.7088 465.7694 489.3868 528.2760 571.3143 585.3717 593.7543 601.5565 653.5830 697.4022 712.7787 771.2890 775.0394 819.5288 883.8156 934.2171 996.8700 999.6132 1005.4217 1052.4309 1065.8506 1088.9177 1156.1098 1176.6832 1198.6691 1259.8129 1303.6878 1326.7287 1374.9080 1404.1774 1442.1644 1452.0642 1467.5529 1483.8819 1588.8087 1597.6440 1639.7765 1649.4719 2986.9412 3068.5790 3097.0943 3132.1686 3156.3469 3185.9913 3509.7610 3531.3738 10.2156 4.3992 9.3171 1.0706 6.1059 6.2541 4.5754 3.1735 7.6216 4.4318 5.1900 4.7502 3.4657 3.9377 2.9977 2.3501 2.3621 2.9629 1.4489 4.2579 4.8416 5.4466 2.9803 3.3556 2.0674 5.1357 1.3708 2.1011 1.4014 3.3301 1.5791 2.4565 1.8778 1.9746 1.2715 1.7811 1.8911 2.5713 2.7930 8.3990 1.2357 2.3834 2.9230 1.0598 1.2114 7.5916 6.1656 8.7272 9.5021 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