Gaussian 09 GINC-KIMIK2035 CBGUSER 000169018 EM64L-G09RevD.01 8-Sep-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 189.0675609999999 0 1 AuxInfo=1/0/N:8,9,10,11,13,7,12,6,4,5,2,3,1/E:(1,2,3,4)(9,10)/CRV:11.1,13.4/rA:33P4O1ONNNCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s6;s4;s4;s5;s5;s3s7;s3;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23319.inp" -scrdir="/scratch/" chk=000169018.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 000169018 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 31 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 2 4 5 6 12 13 8 9 10 11 7 14 12 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.5149 1.6897 1.6784 1.6752 1.4215 1.4211 1.4694 1.4684 1.463 1.4616 1.4563 1.0198 1.5203 1.0933 1.0959 1.0951 1.0945 1.0953 1.0938 1.0951 1.0957 1.0955 1.0948 1.0938 1.0956 1.0944 1.0925 1.0969 1.097 1.0943 1.0933 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 2 2 2 4 4 5 12 1 1 8 1 1 10 1 1 7 6 6 6 12 12 15 4 4 4 17 17 18 4 4 4 20 20 21 5 5 5 23 23 24 5 5 5 26 26 27 3 3 3 7 7 29 3 3 3 31 31 32 1 1 1 1 1 1 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 5 6 5 6 6 13 8 9 9 10 11 11 7 14 14 12 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 7 29 30 29 30 30 31 32 33 32 33 33 112.108 113.6726 112.9447 105.4004 105.5376 106.5197 111.5291 116.7224 117.3201 108.0108 119.7551 118.9918 109.9759 119.6692 115.7416 109.0694 110.6816 110.6726 110.469 108.665 109.4015 106.8543 111.2485 110.3416 111.3223 107.9838 109.0684 106.7146 110.7772 111.1091 111.3803 108.1991 106.2988 108.9038 111.2192 111.14 111.1018 108.6537 106.4935 108.0568 110.6203 110.5863 112.3756 106.5883 108.2048 108.2518 108.7512 109.3591 109.4446 110.2567 110.2867 108.727 110.5318 108.3423 110.5399 108.5891 110.1715 108.6012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 5 6 6 2 2 4 4 6 6 2 2 4 4 5 5 13 13 13 12 12 12 1 1 1 9 9 9 1 1 1 8 8 8 1 1 1 11 11 11 1 1 1 10 10 10 1 1 1 14 14 14 6 6 6 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 9 8 9 8 9 10 11 10 11 10 11 7 14 7 14 7 14 7 29 30 31 32 33 17 18 19 17 18 19 20 21 22 20 21 22 23 24 25 23 24 25 26 27 28 26 27 28 12 15 16 12 15 16 3 29 30 3 29 30 3 29 30 -56.6583 73.8604 67.495 -161.9864 179.9964 -49.4849 174.9693 -44.9762 51.8082 -168.1373 -60.0003 80.0541 57.1863 -169.0163 179.9988 -46.2038 -68.2878 65.5097 179.0845 -60.4632 58.5441 -61.3196 179.8127 60.9256 68.7233 -51.1089 -169.402 -66.0255 174.1423 55.8492 55.5103 -64.7907 173.6023 -170.0501 69.6489 -51.9581 -165.9085 72.8937 -47.466 50.7864 -70.4114 169.2289 156.6753 38.8242 -82.2684 -59.7013 -177.5523 61.3551 -166.8749 72.5905 -45.5489 56.5902 -63.9445 177.9161 179.2667 59.3705 -60.7141 -59.0103 -178.9065 61.0089 57.3125 -62.5838 177.3317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 198 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 33 33 33 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= 7503 NPrTT= 36378 LenC2= 6921 LenP2D= 22164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.78D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00192 0.00237 0.00253 0.00359 0.00590 0.00775 0.00855 0.00949 0.01108 0.01447 0.01693 0.02150 0.02380 0.04432 0.05597 0.05739 0.06058 0.07160 0.07199 0.07246 0.07283 0.07496 0.07508 0.07516 0.07624 0.08831 0.09226 0.09787 0.10143 0.10420 0.10586 0.11185 0.12477 0.12613 0.14086 0.15714 0.15800 0.15876 0.15957 0.15973 0.15991 0.16015 0.16019 0.16038 0.16067 0.16084 0.16154 0.16285 0.16424 0.16743 0.16811 0.17931 0.19664 0.21853 0.21937 0.23238 0.23504 0.24104 0.25582 0.26313 0.30642 0.32578 0.33666 0.33977 0.34026 0.34140 0.34179 0.34203 0.34212 0.34220 0.34256 0.34268 0.34308 0.34332 0.34360 0.34389 0.34459 0.34498 0.34563 0.34596 0.35078 0.35729 0.36119 0.36574 0.36930 0.38171 0.38735 0.39399 0.42176 0.42559 0.45604 0.64810 RFO step: Lambda=-3.59575062D-09. 1 2 3 0.00294510 0.00000533 0.00000000 0.00000320 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 3.03513 3.33178 3.31175 3.28579 2.76946 2.75840 2.79209 2.79592 2.77793 2.78231 2.78552 1.92714 2.90808 2.08892 2.08761 2.10018 2.08157 2.09179 2.08323 2.09957 2.09194 2.09314 2.10116 2.08644 2.09422 2.08423 2.10000 2.09924 2.10630 2.10120 2.08202 2.09925 2.13153 1.92312 1.92907 1.76855 1.73134 1.97146 1.96190 2.08329 2.06253 1.97608 2.10283 2.07717 2.03352 2.13107 2.07756 2.07289 1.95738 1.90500 1.92471 1.90995 1.88963 1.87531 1.95642 1.91433 1.90628 1.89618 1.88924 1.90050 1.92364 1.95204 1.91044 1.89156 1.89566 1.88933 1.91489 1.96082 1.92393 1.88506 1.88117 1.89585 1.92137 1.90092 1.95280 1.90199 1.89103 1.89498 1.85979 1.94052 1.92723 1.90631 1.92789 1.90194 1.94823 1.85770 1.94442 1.90724 1.89620 1.90940 -1.39316 1.12963 0.74974 -3.01066 2.77103 -0.98937 -2.90985 -0.17404 1.09292 -2.45445 -0.74289 1.99292 0.38625 -2.81805 2.64622 -0.55809 -1.77744 1.30144 -3.02204 -0.94646 1.16694 -1.07924 3.12423 1.04403 1.57567 -0.53221 -2.61381 -0.97586 -3.08374 1.11784 0.50260 -1.60291 2.58649 3.06171 0.95620 -1.13759 -2.56431 1.62178 -0.49531 0.97332 -1.12378 3.04232 2.37454 0.29017 -1.80485 -1.15701 3.04180 0.94678 -1.49913 2.66455 0.60825 1.70502 -0.41449 -2.47079 -3.04559 1.13981 -0.95181 -0.92893 -3.02671 1.16485 1.11006 -0.98773 -3.07935 0.00000 0.00000 0.00000 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0.00006 0.00006 -0.00018 0.00034 -0.00017 0.00036 -0.00018 0.00034 0.00053 0.00054 0.00052 0.00053 0.00059 0.00060 0.00024 0.00015 0.00031 -0.00020 -0.00019 -0.00021 0.00015 0.00015 0.00016 0.00014 0.00014 0.00014 -0.00025 -0.00022 -0.00021 -0.00026 -0.00023 -0.00023 0.00063 0.00062 0.00066 0.00012 0.00011 0.00016 -0.00064 -0.00066 -0.00062 -0.00014 -0.00016 -0.00012 0.00368 0.00381 0.00392 0.00368 0.00380 0.00392 -0.00013 -0.00013 -0.00019 -0.00042 -0.00042 -0.00048 -0.00054 -0.00054 -0.00060 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00005 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00009 0.00004 0.00007 0.00001 0.00008 0.00002 -0.00006 -0.00014 -0.00004 -0.00012 -0.00003 -0.00010 -0.00001 0.00033 -0.00002 0.00033 -0.00003 0.00031 -0.00007 -0.00002 -0.00002 -0.00010 -0.00009 -0.00009 -0.00015 -0.00016 -0.00015 -0.00011 -0.00012 -0.00011 -0.00017 -0.00016 -0.00016 -0.00022 -0.00022 -0.00022 0.00004 0.00004 0.00004 0.00011 0.00011 0.00011 0.00001 0.00001 0.00000 -0.00006 -0.00006 -0.00007 0.00010 0.00014 0.00015 -0.00023 -0.00020 -0.00019 0.00014 0.00013 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 0.00002 0.00001 -0.00003 -0.00003 0.00004 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00010 0.00004 0.00005 -0.00004 0.00007 -0.00001 -0.00006 0.00005 -0.00002 0.00005 0.00004 0.00007 0.00003 -0.00003 0.00001 0.00007 -0.00027 0.00029 -0.00002 0.00003 -0.00012 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00003 -0.00003 0.00003 -0.00002 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00005 -0.00005 -0.00003 0.00001 0.00000 0.00002 -0.00008 0.00005 0.00002 -0.00002 -0.00007 0.00010 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00016 0.00010 0.00006 0.00001 0.00014 0.00009 -0.00025 0.00021 -0.00021 0.00024 -0.00021 0.00024 0.00052 0.00087 0.00051 0.00085 0.00056 0.00091 0.00017 0.00013 0.00030 -0.00029 -0.00028 -0.00030 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00003 -0.00041 -0.00038 -0.00037 -0.00048 -0.00045 -0.00044 0.00067 0.00065 0.00070 0.00023 0.00022 0.00027 -0.00063 -0.00065 -0.00062 -0.00020 -0.00021 -0.00019 0.00379 0.00394 0.00408 0.00344 0.00360 0.00373 0.00001 0.00001 -0.00005 -0.00029 -0.00030 -0.00036 -0.00042 -0.00043 -0.00049 3.03515 3.33180 3.31172 3.28576 2.76950 2.75841 2.79211 2.79594 2.77792 2.78229 2.78555 1.92712 2.90810 2.08890 2.08766 2.10017 2.08158 2.09179 2.08323 2.09957 2.09194 2.09315 2.10116 2.08643 2.09422 2.08424 2.09999 2.09921 2.10628 2.10120 2.08203 2.09924 2.13152 1.92302 1.92911 1.76859 1.73130 1.97153 1.96190 2.08323 2.06259 1.97606 2.10288 2.07721 2.03360 2.13111 2.07753 2.07290 1.95745 1.90474 1.92501 1.90994 1.88967 1.87519 1.95640 1.91433 1.90629 1.89620 1.88925 1.90049 1.92368 1.95200 1.91047 1.89153 1.89567 1.88933 1.91492 1.96080 1.92391 1.88506 1.88119 1.89584 1.92141 1.90087 1.95277 1.90200 1.89103 1.89500 1.85971 1.94058 1.92725 1.90629 1.92782 1.90204 1.94821 1.85771 1.94442 1.90723 1.89620 1.90942 -1.39300 1.12973 0.74981 -3.01065 2.77117 -0.98928 -2.91010 -0.17383 1.09271 -2.45421 -0.74310 1.99316 0.38678 -2.81719 2.64673 -0.55724 -1.77688 1.30234 -3.02187 -0.94633 1.16724 -1.07954 3.12396 1.04373 1.57567 -0.53222 -2.61381 -0.97584 -3.08373 1.11787 0.50219 -1.60329 2.58611 3.06123 0.95575 -1.13804 -2.56365 1.62243 -0.49461 0.97355 -1.12356 3.04259 2.37390 0.28952 -1.80547 -1.15722 3.04158 0.94659 -1.49534 2.66849 0.61233 1.70846 -0.41089 -2.46705 -3.04558 1.13982 -0.95187 -0.92922 -3.02700 1.16449 1.10963 -0.98815 -3.07984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.012467 0.002946 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.483295e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 2 4 5 6 12 13 8 9 10 11 7 14 12 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.6061 1.7631 1.7525 1.7388 1.4655 1.4597 1.4775 1.4795 1.47 1.4723 1.474 1.0198 1.5389 1.1054 1.1047 1.1114 1.1015 1.1069 1.1024 1.111 1.107 1.1076 1.1119 1.1041 1.1082 1.1029 1.1113 1.1109 1.1146 1.1119 1.1018 1.1109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 A57 A58 2 2 2 4 4 5 12 1 1 8 1 1 10 1 1 7 6 6 6 12 12 15 4 4 4 17 17 18 4 4 4 20 20 21 5 5 5 23 23 24 5 5 5 26 26 27 3 3 3 7 7 29 3 3 3 31 31 32 1 1 1 1 1 1 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 5 6 5 6 6 13 8 9 9 10 11 11 7 14 14 12 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 7 29 30 29 30 30 31 32 33 32 33 33 122.1275 110.1866 110.5275 101.3303 99.1985 112.9562 112.4087 119.3637 118.1744 113.2212 120.4834 119.0132 116.5124 122.1016 119.0353 118.7679 112.1498 109.1486 110.278 109.4323 108.2681 107.4473 112.0945 109.6832 109.222 108.6432 108.2456 108.8907 110.2167 111.8435 109.4603 108.3783 108.6135 108.2507 109.7149 112.347 110.233 108.0058 107.7833 108.6244 110.0863 108.9146 111.8875 108.9759 108.348 108.5745 106.5581 111.1837 110.4221 109.2235 110.4599 108.9732 111.6255 106.4385 111.407 109.2766 108.6441 109.4006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 5 6 6 2 2 4 4 6 6 2 2 4 4 5 5 13 13 13 12 12 12 1 1 1 9 9 9 1 1 1 8 8 8 1 1 1 11 11 11 1 1 1 10 10 10 1 1 1 14 14 14 6 6 6 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 12 12 12 12 12 12 12 12 8 9 8 9 8 9 10 11 10 11 10 11 7 14 7 14 7 14 7 29 30 31 32 33 17 18 19 17 18 19 20 21 22 20 21 22 23 24 25 23 24 25 26 27 28 26 27 28 12 15 16 12 15 16 3 29 30 3 29 30 3 29 -79.8222 64.7228 42.957 -172.4979 158.7683 -56.6866 -166.7222 -9.9716 62.6199 -140.6295 -42.5645 114.1861 22.1307 -161.4626 151.6171 -31.9762 -101.8399 74.5668 -173.15 -54.2281 66.861 -61.836 179.0054 59.8185 90.2795 -30.4933 -149.7605 -55.9127 -176.6855 64.0473 28.7971 -91.8398 148.1947 175.423 54.7861 -65.1794 -146.9244 92.921 -28.3792 55.7669 -64.3877 174.3121 136.051 16.6253 -103.4104 -66.292 174.2822 54.2466 -85.8937 152.6675 34.8503 97.6903 -23.7484 -141.5657 -174.4995 65.3066 -54.5349 -53.2237 -173.4176 66.7409 63.6015 -56.5925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.0675609999999 AuxInfo=1/0/N:8,9,10,11,13,7,12,6,4,5,2,3,1/E:(1,2,3,4)(9,10)/CRV:11.1,13.4/rA:33P4O1ONNNCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s6;s4;s4;s5;s5;s3s7;s3;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.514888 0.000000 5.088915 5.411009 0.000000 1.689722 2.660222 6.352572 0.000000 1.678366 2.674604 5.592056 2.679242 0.000000 1.675159 2.660759 3.680216 2.679136 2.687370 0.000000 2.709627 3.248659 2.391990 4.060326 3.307479 1.456303 0.000000 2.692082 3.193343 7.688074 1.469415 3.245569 4.049619 5.339239 0.000000 2.699795 3.355742 6.513189 1.468399 4.028382 3.079056 4.482168 2.376903 0.000000 2.719321 4.015651 6.018952 3.138329 1.463039 3.232896 3.918472 3.737209 4.425722 0.000000 2.707602 3.165439 5.401768 4.050262 1.461592 3.420785 3.427694 4.540147 5.330651 2.395366 0.000000 4.017512 4.545503 1.421507 5.089332 4.729355 2.448714 1.520349 6.483359 5.158582 5.107110 4.891180 0.000000 6.325376 6.677777 1.421099 7.434527 6.906485 4.796896 3.679586 8.828553 7.401551 7.212569 6.789955 2.350076 0.000000 2.308691 3.555654 3.927801 2.834188 2.990507 1.019801 2.032546 4.262472 3.158002 3.051162 3.867053 2.618145 4.884158 0.000000 3.067664 3.753182 2.620072 4.480194 3.072246 2.107169 1.093261 5.670527 5.153668 3.494129 2.899538 2.137888 3.945205 2.416959 0.000000 2.863859 2.852983 2.619030 4.381199 3.571401 2.106632 1.095858 5.509515 4.806809 4.502385 3.451246 2.149248 3.958556 2.946432 1.758082 0.000000 3.016318 2.973268 7.948912 2.127183 3.800915 4.449229 5.643040 1.095139 2.686537 4.579751 4.912575 6.799782 9.102508 4.857864 6.082754 5.612596 0.000000 2.862967 3.404022 7.906649 2.115450 2.820396 4.360926 5.516446 1.094467 3.340991 3.258229 4.009297 6.795754 9.128539 4.569328 5.648112 5.678626 1.771246 0.000000 3.640027 4.244120 8.479411 2.128195 4.129326 4.801984 6.175379 1.095274 2.604161 4.324741 5.487803 7.203777 9.544135 4.837769 6.513085 6.445841 1.784007 1.756989 0.000000 2.913414 3.724645 5.796684 2.119489 4.261738 2.651211 3.993767 3.339699 1.093843 4.528269 5.491556 4.398087 6.557358 2.550323 4.730316 4.469059 3.722758 4.191281 3.574888 0.000000 2.991929 3.125343 6.677325 2.124546 4.508368 3.474690 4.727320 2.715248 1.095101 5.177058 5.668766 5.399434 7.565447 3.812106 5.521051 4.819551 2.565175 3.729816 3.065062 1.773126 0.000000 3.650500 4.350539 7.476461 2.128309 4.772609 4.055054 5.486745 2.574677 1.095656 4.950856 6.158700 6.089328 8.295865 3.954514 6.102971 5.878381 2.973655 3.575567 2.316966 1.752041 1.782461 0.000000 3.647202 4.780217 6.806436 4.045364 2.121515 4.277142 4.811457 4.360672 5.399967 1.095508 2.592356 6.023761 8.018524 4.118259 4.230131 5.324649 5.189780 3.649894 4.892731 5.582134 6.132821 5.849823 0.000000 3.087260 4.447485 5.308335 3.665480 2.120018 3.003592 3.465760 4.550556 4.742694 1.094825 2.746912 4.450930 6.416761 2.617491 2.911138 4.237116 5.385747 4.233089 5.108916 4.587253 5.534911 5.315365 1.779332 0.000000 2.896385 4.282214 6.615904 2.679087 2.118753 3.471943 4.465497 3.187242 3.885554 1.093786 3.351676 5.538754 7.728074 3.132962 4.239877 5.104913 4.178162 2.821297 3.545796 4.065064 4.761106 4.206210 1.754106 1.771261 0.000000 3.612702 4.050555 6.358499 4.730868 2.112917 4.442461 4.482572 4.975239 6.111020 2.651224 1.095581 5.910718 7.732461 4.782676 3.848455 4.523725 5.386611 4.235110 5.852929 6.358535 6.493542 6.840293 2.373396 3.145003 3.604098 0.000000 2.817125 2.706099 5.462509 4.292672 2.111569 3.667443 3.556350 4.685500 5.479715 3.355546 1.094364 5.047731 6.882080 4.343392 3.237983 3.235920 4.811907 4.232314 5.725725 5.710746 5.605921 6.383303 3.608963 3.742578 4.198111 1.755712 0.000000 3.165138 3.731975 4.618456 4.605030 2.132053 3.325952 2.955113 5.337622 5.755593 2.689063 1.092537 4.280354 5.978949 3.682821 2.160158 3.102739 5.762774 4.909883 6.251179 5.711921 6.141036 6.624940 2.941091 2.589341 3.732829 1.772522 1.772061 0.000000 4.220941 4.567791 2.063416 5.112813 5.258307 2.704854 2.160904 6.504737 4.892482 5.747161 5.568159 1.096922 2.605806 2.964533 3.053807 2.504848 6.708836 6.976033 7.182236 4.079833 4.980443 5.812746 6.736786 5.203992 6.040561 6.633824 5.600862 5.104628 0.000000 4.366707 5.184983 2.064576 5.208560 4.925354 2.715874 2.161379 6.650023 5.253973 4.985600 5.229658 1.097049 2.591966 2.449408 2.482680 3.062873 7.117361 6.953779 7.252679 4.389075 5.684687 6.060255 5.894463 4.181216 5.323955 6.175597 5.590821 4.574075 1.783106 0.000000 6.586587 7.159777 2.075516 7.556776 7.068194 4.975546 4.015456 8.990510 7.513881 7.152789 7.054499 2.628849 1.094274 4.835008 4.160782 4.543415 9.380900 9.281685 9.622258 6.598778 7.816773 8.321498 7.943078 6.256555 7.606590 7.950601 7.306027 6.204689 3.003079 2.389135 0.000000 7.132212 7.381904 2.047626 8.353452 7.602050 5.687752 4.439406 9.712085 8.394523 7.945119 7.301320 3.286278 1.093325 5.835492 4.563260 4.568297 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74213 1.22747 0.95222 1.02833 1.00954 0.15746 1.83095 1.83126 1.83453 0.16536 0.16545 0.16406 0.58170 0.58289 0.61645 0.31042 0.29198 0.12388 1.13252 0.85918 0.95018 0.99618 1.19426 1.18918 1.00994 0.47080 0.46418 0.34067 1.13228 0.85949 0.93982 0.88798 0.94777 1.21447 1.28972 0.12023 0.41390 0.44507 1.15920 0.83112 0.80465 0.79802 0.92509 0.94639 1.21593 0.15426 0.16776 0.47697 1.15915 0.83117 0.79936 0.79336 1.21112 0.94644 0.94582 0.46759 0.14863 0.13688 1.15915 0.83114 0.80201 0.85350 0.94773 1.20051 0.98235 0.18667 0.50146 0.23747 1.17425 0.81421 0.73275 0.61439 0.79646 0.90418 0.96248 0.01170 0.11092 0.21780 1.17424 0.81433 0.73373 0.67992 0.77713 0.96820 0.94882 0.08133 0.21958 0.20228 1.17424 0.81433 0.73360 0.67818 0.96081 0.77361 0.96003 0.20228 0.07523 0.21873 1.17424 0.81433 0.73318 0.67990 0.94893 0.95895 0.79018 0.21019 0.23398 0.08052 1.17423 0.81435 0.73254 0.68529 0.91824 0.84171 0.93974 0.16617 0.13030 0.20753 1.17436 0.81411 0.74750 0.59099 0.78557 0.90343 0.92518 0.01101 0.15886 0.15824 1.17430 0.81432 0.75106 0.64276 0.79952 0.92225 0.94321 0.10251 0.17756 0.18012 0.49972 0.20128 0.52329 0.26923 0.51274 0.21366 0.51450 0.24043 0.51461 0.23473 0.51563 0.26370 0.51653 0.24319 0.51538 0.24460 0.51536 0.26443 0.51472 0.25124 0.51892 0.27914 0.51368 0.21945 0.51587 0.25650 0.51130 0.21260 0.52142 0.26881 0.51899 0.26664 0.52298 0.31022 0.51993 0.28108 0.51752 0.24502 0.51944 0.27563 0.8803 -0.2306 5.1534 5.2332 -78.6462 -82.4213 -96.0068 -3.1608 -0.8192 -1.1984 7.0452 3.2702 -10.3154 -3.1608 -0.8192 -1.1984 55.4342 6.1759 19.0979 -4.9865 -33.3732 18.6174 19.1009 4.8101 -0.0224 -0.7063 -3017.4487 -998.9943 -474.3709 -47.8157 23.6555 -3.0700 -3.9876 -26.8232 -5.6945 -728.1820 -665.0094 -240.5822 4.8420 -16.3943 -4.4944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.0675609999999 AuxInfo=1/0/N:8,9,10,11,13,7,12,6,4,5,2,3,1/E:(1,2,3,4)(9,10)/CRV:11.1,13.4/rA:33P4O1ONNNCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s6;s4;s4;s5;s5;s3s7;s3;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.606120 0.000000 4.857528 4.538098 0.000000 1.763105 2.949584 5.970491 0.000000 1.752505 2.755632 6.137721 2.719174 0.000000 1.738765 2.749811 3.737240 2.666824 2.910594 0.000000 2.814277 3.140234 2.408615 4.034142 3.907189 1.474035 0.000000 2.801126 3.749199 7.368005 1.477510 3.064603 4.046334 5.410753 0.000000 2.785837 3.609819 5.798212 1.479539 4.119612 3.113468 4.289057 2.468987 0.000000 2.801067 4.112433 6.835841 3.266634 1.470016 3.357084 4.450507 3.526135 4.632346 0.000000 2.782441 3.038502 6.590612 4.000101 1.472337 3.974922 4.599194 4.151101 5.359187 2.502204 0.000000 3.573569 3.439378 1.465534 4.535251 5.027102 2.500288 1.538888 5.945695 4.338127 5.756281 5.682105 0.000000 5.869319 5.311682 1.459682 6.834255 7.294715 4.922104 3.742170 8.196129 6.431818 8.107762 7.710010 2.430935 0.000000 2.405102 3.663781 4.303257 2.742160 3.338204 1.019797 2.158622 4.103153 3.053634 3.377568 4.586196 3.106257 5.479611 0.000000 3.689700 4.209299 2.590176 4.769056 4.545324 2.112739 1.105409 6.154912 4.991596 4.783249 5.270652 2.173014 4.006532 2.365920 0.000000 2.910619 2.887612 2.658285 4.459989 3.708720 2.126476 1.104717 5.693544 4.950860 4.417034 4.049827 2.157400 3.977982 2.972511 1.781743 0.000000 3.324898 3.832971 7.681373 2.157183 3.774393 4.704873 5.950694 1.111367 2.735798 4.483219 4.621728 6.266739 8.351444 4.895693 6.805339 6.182485 0.000000 2.837428 3.779481 7.665179 2.119608 2.457098 4.245974 5.569379 1.101522 3.413819 2.887569 3.376595 6.313158 8.600288 4.381503 6.290671 5.674257 1.797546 0.000000 3.681536 4.783633 8.070951 2.117838 3.853080 4.643504 6.079737 1.106929 2.753072 3.944283 5.033990 6.627587 8.906914 4.465519 6.704709 6.485022 1.797432 1.796714 0.000000 2.814213 3.531338 4.828170 2.128755 4.368379 2.576560 3.522880 3.417986 1.102397 4.891944 5.578395 3.392560 5.445875 2.534108 4.175226 4.320952 3.730089 4.234225 3.764725 0.000000 3.318094 3.704363 6.167748 2.155623 4.693127 3.920028 4.939064 2.724027 1.111046 5.415847 5.758987 4.742580 6.599199 4.040351 5.759195 5.501821 2.518361 3.723604 3.105795 1.795006 0.000000 3.667283 4.670561 6.588892 2.122690 4.769853 3.809441 5.048848 2.766318 1.107005 4.994862 6.110670 5.153385 7.228014 3.465485 5.591349 5.804750 3.138690 3.767376 2.588389 1.794374 1.797290 0.000000 3.670825 4.860468 7.907532 3.924093 2.118106 4.438001 5.537759 3.772836 5.345401 1.107644 2.744438 6.824095 9.164855 4.441441 5.879108 5.436782 4.683875 2.913791 4.083022 5.762187 6.048373 5.624483 0.000000 3.351889 4.568252 6.635887 4.105619 2.154102 3.462692 4.283151 4.574216 5.363074 1.111888 2.850359 5.736009 7.999250 3.462364 4.403181 4.171475 5.527967 3.986705 4.979489 5.429781 6.212961 5.736762 1.795706 0.000000 2.848410 4.380284 6.832045 2.785355 2.121930 3.151955 4.440205 3.138001 4.003771 1.104095 3.438157 5.650544 8.067676 2.878417 4.710636 4.674812 4.209328 2.780348 3.317616 4.297507 4.901242 4.174579 1.786874 1.799844 0.000000 3.610361 3.894866 7.686936 4.495484 2.125243 4.929680 5.670864 4.279968 5.920984 2.829918 1.108214 6.739902 8.782821 5.444663 6.325248 5.156146 4.694909 3.320926 5.084336 6.304585 6.260569 6.584965 2.620056 3.316253 3.782028 0.000000 2.748562 2.396685 6.230257 4.099375 2.106425 4.071889 4.520959 4.313207 5.307951 3.425025 1.102930 5.362812 7.208053 4.852470 5.348265 3.882279 4.550021 3.695059 5.325547 5.480046 5.528662 6.194432 3.763351 3.801256 4.224630 1.799859 0.000000 3.410874 3.656702 6.504161 4.799495 2.150019 4.200169 4.568670 5.117829 6.116304 2.770271 1.111273 5.790221 7.711454 4.801418 5.074114 3.876384 5.669399 4.361723 5.942383 6.188666 6.610106 6.855166 3.061534 2.667893 3.801897 1.799557 1.797836 0.000000 3.307332 2.752201 2.135046 4.286825 4.865363 2.796645 2.174381 5.582201 4.091441 5.832166 5.399652 1.110870 2.670703 3.572771 3.085976 2.460841 5.725997 5.964720 6.372032 3.286893 4.261863 5.047459 6.831865 5.971584 5.799750 6.413152 4.897564 5.654164 0.000000 3.949644 4.076335 2.128400 4.494275 5.501510 2.733412 2.193092 5.944021 3.982863 6.088212 6.365704 1.114604 2.759847 3.016005 2.567153 3.090704 6.278124 6.470368 6.477086 2.915752 4.428335 4.638538 7.161626 6.135613 5.779239 7.377743 6.123931 6.558658 1.811492 0.000000 6.201254 5.801312 2.136189 6.907292 7.738561 5.160049 4.157977 8.291853 6.283920 8.476524 8.321696 2.734581 1.111906 5.559411 4.352002 4.637975 8.438090 8.818752 8.901207 5.248029 6.438083 6.966237 9.548891 8.425810 8.294127 9.377751 7.865694 8.402925 3.051574 2.596473 0.000000 6.774741 6.187800 2.062705 7.841283 8.091082 5.774995 4.467480 9.207845 7.499541 8.868896 8.404313 3.353343 1.101760 6.322661 4.561830 4.571560 9.388048 9.556245 9.931563 6.506001 7.692773 8.286245 9.926487 8.655527 8.887900 9.491651 7.906740 8.288952 3.668190 3.732790 1.805287 0.000000 5.748619 4.921541 2.132698 6.729720 7.207659 5.118454 4.067378 7.992426 6.341875 8.187456 7.511215 2.715010 1.110877 5.803372 4.582656 4.150243 8.011963 8.393354 8.780257 5.456872 6.339751 7.230746 9.195184 8.186372 8.209872 8.543161 6.872814 7.605417 2.477096 3.173632 1.805584 1.805830 0.000000 1.0355646 0.3625568 0.3147370 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= 173 173 173 173 173 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7503 NPrTT= 36378 LenC2= 6925 LenP2D= 22043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.27D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -933.287518358471 -933.164701205532 0.122817152939 -933.562980410151 -0.398279204619 -933.654776569947 -0.091796159796 -933.740665964809 -0.085889394863 -933.744947520680 -0.004281555870 -933.745623722328 -0.000676201648 -933.745661494295 -0.000037771967 -933.745663382640 -0.000001888345 -933.745430508494 0.000232874146 -933.745430593163 -0.000000084669 -933.745430853666 -0.000000260503 -933.745430953810 -0.000000100144 -933.745430966367 -0.000000012557 -933.745430966970 -0.000000000603 -933.745430966991 -0.000000000021 -933.745430967036 -0.000000000045 -933.745430967 17 9.311217948066e+02 -4.301203353667e+03 1.383075948723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.46339870e-01 -9.07294599e-02 2.02751449e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 15 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011494710 -0.004383813 0.021010601 0.005753925 0.000296732 -0.087328156 -0.000186843 0.025314112 -0.015089742 -0.022962646 -0.022197212 0.031431059 -0.017771477 0.043684150 0.017330746 0.029499868 -0.020796566 0.029082771 0.008006998 0.002240075 -0.010315091 -0.004277070 0.016482210 -0.000139112 0.014213299 -0.005102215 0.006124574 -0.008900369 -0.008384659 0.004180024 -0.006413296 0.001151804 -0.016548091 -0.010755251 -0.006481914 -0.002715778 0.012580940 0.000244912 -0.000726742 -0.004169998 -0.006820082 0.007492160 0.005025909 0.011477882 0.002974451 -0.001280398 -0.001972728 -0.005294103 -0.002999520 -0.003777421 -0.009126305 -0.000854065 0.006783735 -0.001511502 0.000109046 -0.004781530 0.005158251 0.006542854 -0.001147145 0.000206191 -0.000524953 -0.006656688 -0.008727739 -0.006596409 0.001408369 0.002760383 -0.000926673 0.006232628 -0.002319720 0.011224953 0.002807328 0.008756506 -0.002827840 -0.006281413 0.001904111 -0.004562833 0.004581396 0.002550964 0.000688178 -0.003255371 -0.005953638 0.011140722 0.003885493 0.004548228 -0.004292995 -0.010519554 -0.001323533 -0.001976113 -0.002681338 0.013525494 0.002965461 -0.003257215 0.011786851 0.003300633 0.003806288 -0.002763256 0.002720673 -0.011900250 -0.000940857 0.087328156 0.013966087 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -933.786908802670 -933.786991638649 -0.000082835979 -933.786990479558 0.000001159091 -933.786992151725 -0.000001672167 -933.787383230226 -0.000391078501 -933.787383809319 -0.000000579093 -933.787383873778 -0.000000064459 -933.787384003551 -0.000000129773 -933.787384049100 -0.000000045549 -933.787384050138 -0.000000001038 -933.787384050438 -0.000000000300 -933.787384050445 -0.000000000007 -933.787384050 12 9.297899265575e+02 -4.263171279024e+03 1.365224467941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.470090 -18.750895 -18.708427 -14.008860 -14.002247 -13.997376 -9.926785 -9.926477 -9.924275 -9.923836 -9.921997 -9.918438 -9.911445 -6.440064 -4.656505 -4.656300 -4.655477 -0.919759 -0.884066 -0.825299 -0.818250 -0.805309 -0.672159 -0.647160 -0.643641 -0.623434 -0.589795 -0.566232 -0.538643 -0.504707 -0.468297 -0.446965 -0.434876 -0.415037 -0.410564 -0.406236 -0.401782 -0.394705 -0.391460 -0.375432 -0.368879 -0.352215 -0.348179 -0.347531 -0.337538 -0.332032 -0.329416 -0.326117 -0.313426 -0.302048 -0.255705 -0.231981 -0.218028 -0.201410 -0.192333 -0.187380 -0.179251 0.006111 0.045571 0.053828 0.061546 0.069524 0.079476 0.087384 0.098453 0.103104 0.105717 0.113521 0.119491 0.127427 0.133009 0.140767 0.151441 0.159706 0.163446 0.170043 0.175520 0.177793 0.183185 0.184696 0.189650 0.194639 0.196026 0.198936 0.207535 0.209136 0.218154 0.230409 0.232859 0.241697 0.250018 0.253095 0.257227 0.261949 0.284936 0.288910 0.312619 0.321700 0.329028 0.334950 0.339635 0.354086 0.355560 0.362195 0.374026 0.382219 0.393245 0.416507 0.439364 0.460062 0.517906 0.545601 0.560541 0.569611 0.581783 0.587165 0.634875 0.652736 0.689149 0.703033 0.732219 0.753672 0.778648 0.809797 0.814723 0.832113 0.851864 0.875425 0.885157 0.905194 0.909317 0.921638 0.930241 0.942373 0.963769 0.970800 1.010317 1.011585 1.036153 1.042626 1.043662 1.060427 1.073852 1.081401 1.097270 1.108713 1.125265 1.134522 1.146861 1.157777 1.162598 1.196865 1.215329 1.226608 1.263796 1.278764 1.337119 1.367012 1.458330 1.639275 1.710587 4.734567 4.759255 4.807551 6.317327 22.489064 22.515375 22.523483 22.543446 22.582758 22.589205 22.619870 31.460006 31.470700 31.524451 41.530012 41.551343 166.690025 106.133477 29.118671 29.119251 22.049069 22.048965 22.047998 15.959037 15.959187 15.959051 15.958535 15.958280 15.958251 15.958654 15.608229 14.671049 14.674192 14.676634 2.487113 2.164830 2.181246 1.951913 2.010845 1.623962 1.435238 1.469758 1.749019 1.663238 1.573301 1.523600 1.678478 1.336444 1.319427 1.397189 1.215347 1.210310 1.265775 1.083164 1.320932 1.110520 1.451540 1.187462 1.158999 1.217513 1.045162 1.312775 1.252280 1.282863 1.464435 1.979064 1.267843 2.100172 1.877948 2.014121 1.891924 2.156303 1.816341 1.788040 2.841657 1.952828 1.878821 2.081220 1.842565 1.454833 1.104983 1.263631 1.321412 1.361406 1.315085 1.299727 1.285127 1.559443 1.116406 1.009119 1.125118 1.229951 1.411828 1.164623 1.215421 1.192040 1.228101 1.369126 1.413016 1.420365 1.366004 1.447027 1.407228 1.546171 1.432543 1.448408 1.599093 1.156230 1.499405 1.707157 1.312793 1.455786 1.263823 1.291028 1.534108 1.922264 1.110636 2.093467 1.814851 2.475895 1.750796 1.705098 2.305898 2.289751 2.813961 2.575758 2.273303 2.195994 2.576417 2.384668 2.551901 2.390278 2.404162 2.338041 2.311982 2.299924 2.326443 2.551481 2.570994 2.698247 2.732678 2.653559 2.677075 2.858416 2.994824 2.844080 3.031932 2.910530 2.957655 2.960946 2.786821 2.850582 2.886413 2.771918 2.722375 2.510817 2.768841 2.739869 2.758175 2.574300 2.565187 2.634731 2.551615 2.646749 2.634869 2.696355 2.643192 2.665162 2.698046 2.694639 2.654755 3.158583 2.904812 3.758610 3.290367 3.843786 5.067765 5.104545 11.491230 11.496865 11.509859 25.517396 57.396534 57.389331 57.388880 57.401415 57.395476 57.396608 57.380893 80.072189 80.071559 80.076206 105.847451 105.846952 431.502407 9.297899265575D+02 PT6822.800S Fri Sep 8 07:29:14 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 22 23 24 25 26 27 28 29 30 31 32 33 P O O N N N C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.383922 -0.607090 -0.250726 -0.479391 -0.439533 -0.701976 -0.339143 -0.599564 -0.591047 -0.624399 -0.610098 -0.269268 -0.507607 0.299003 0.207479 0.273596 0.245075 0.250660 0.220669 0.240279 0.240020 0.220216 0.234041 0.201947 0.266871 0.227632 0.276105 0.209774 0.214364 0.166804 0.198988 0.237465 0.204933 0.00000 -13.99738 -9.92679 -9.92648 -9.92428 -9.92384 -9.92200 -9.91844 -9.91144 -6.44006 -4.65651 -4.65630 -4.65548 -0.91976 -0.88407 -0.82530 -0.81825 -0.80531 -0.67216 -0.64716 -0.64364 -0.62343 -0.58979 -0.56623 -0.53864 -0.50471 -0.46830 -0.44696 -0.43488 -0.41504 -0.41056 -0.40624 -0.40178 -0.39470 -0.39146 -0.37543 -0.36888 -0.35222 -0.34818 -0.34753 -0.33754 -0.33203 -0.32942 -0.32612 -0.31343 -0.30205 -0.25571 -0.23198 -0.21803 -0.20141 -0.19233 -0.18738 -0.17925 0.00611 0.04557 0.05383 0.06155 0.06952 0.07948 0.08738 0.09845 0.10310 0.10572 0.11352 0.11949 0.12743 0.13301 0.14077 0.15144 0.15971 0.16345 0.17004 0.17552 0.17779 0.18319 0.18470 0.18965 0.19464 0.19603 0.19894 0.20753 0.20914 0.21815 0.23041 0.23286 0.24170 0.25002 0.25309 0.25723 0.26195 0.28494 0.28891 0.31262 0.32170 0.32903 0.33495 0.33964 0.35409 0.35556 0.36219 0.37403 0.38222 0.39325 0.41651 0.43936 0.46006 0.51791 0.54560 0.56054 0.56961 0.58178 0.58716 0.63488 0.65274 0.68915 0.70303 0.73222 0.75367 0.77865 0.80980 0.81472 0.83211 0.85186 0.87543 0.88516 0.90519 0.90932 0.92164 0.93024 0.94237 0.96377 0.97080 1.01032 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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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74218 1.22742 0.95308 1.02827 1.00565 0.24453 1.82951 1.82984 1.83146 0.16571 0.16610 0.16469 0.55940 0.55638 0.58537 0.25393 0.31281 0.15030 1.13268 0.85910 0.95916 1.01123 1.14179 1.19334 0.98735 0.46698 0.50387 0.38386 1.13239 0.85941 0.94468 0.90656 0.96916 1.15310 1.28845 0.19275 0.39516 0.43878 1.15932 0.83111 0.80907 0.79230 0.91591 0.93867 1.18199 0.16281 0.19406 0.48927 1.15922 0.83124 0.79935 0.77947 1.14765 0.96948 0.94667 0.42756 0.25452 0.15081 1.15915 0.83136 0.79636 0.79948 0.93025 1.21265 0.96483 0.21050 0.55258 0.28232 1.17433 0.81426 0.73420 0.62439 0.76009 0.91050 0.95509 0.04283 0.13769 0.20762 1.17428 0.81439 0.73326 0.68844 0.77586 0.96927 0.92948 0.08029 0.22007 0.19657 1.17429 0.81439 0.73336 0.68593 0.94306 0.78700 0.94277 0.19816 0.08522 0.21395 1.17428 0.81442 0.73422 0.67711 0.92238 0.93790 0.81440 0.20196 0.20095 0.10959 1.17428 0.81443 0.73261 0.68899 0.94707 0.85712 0.87028 0.21217 0.13210 0.15477 1.17446 0.81419 0.75102 0.59107 0.71336 0.90026 0.95950 0.00318 0.11802 0.19892 1.17437 0.81436 0.74856 0.65863 0.87592 0.84894 0.90287 0.16255 0.14125 0.16927 0.49184 0.18130 0.51268 0.26265 0.51142 0.24353 0.51069 0.26734 0.50839 0.22930 0.51140 0.26979 0.51022 0.24977 0.51045 0.26325 0.51147 0.26673 0.51096 0.26588 0.51057 0.26560 0.51132 0.25061 0.51211 0.27352 0.50419 0.21692 0.51183 0.27812 0.51029 0.25189 0.51448 0.31494 0.51277 0.29079 0.51440 0.25569 0.51205 0.27977 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 P O O N N N C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.393393 -0.639361 -0.280450 -0.474488 -0.465966 -0.739480 -0.360995 -0.581925 -0.578104 -0.587200 -0.583812 -0.223973 -0.496725 0.326862 0.224674 0.245053 0.221976 0.262308 0.218810 0.240011 0.226300 0.221799 0.223154 0.223831 0.238072 0.214369 0.278894 0.210052 0.237819 0.170577 0.196439 0.229909 0.208175 0.00000 -8.90999229e-01 -4.29005658e-01 1.24381040e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2647 -1.0904 3.1615 4.0389 -84.0512 -80.4379 -91.3273 -6.5899 -2.7641 -0.0537 1.2209 4.8343 -6.0552 -6.5899 -2.7641 -0.0537 -19.5032 -13.9555 -15.0038 -8.4853 -32.5789 -29.8753 -5.7731 -5.1715 -11.7858 3.0745 -3090.7298 -1192.2242 -477.5175 140.3938 -80.3202 261.8970 19.4472 23.8973 27.9808 -691.0575 -626.2388 -275.0179 22.5823 7.5412 90.5435 0 -933.7873841 9.964E-9 3.524E-6 0.9077179,3.5941654,-4.5018833,-4.8994115,-2.0550095,-0.03995 C01 [X(C7H20N3O2P1)] -0.8909992 -0.4290057 1.2438104 @ 0.000005031 -0.000003552 0.000012601 0.000001602 -0.000003763 -0.000000374 -0.000000905 -0.000005046 0.000008004 0.000001154 0.000006474 0.000000493 0.000000833 0.000001813 -0.000009182 0.000004628 0.000009702 -0.000006372 -0.000011894 -0.000000736 0.000007334 -0.000000754 -0.000001480 -0.000005533 -0.000001117 -0.000001201 0.000006796 -0.000003373 0.000000267 0.000000057 0.000001706 0.000000943 -0.000005255 -0.000001987 0.000000505 -0.000001083 0.000001924 -0.000000837 -0.000002108 -0.000001157 -0.000006251 -0.000002947 -0.000000698 0.000002022 -0.000001269 0.000002229 0.000000882 -0.000001249 0.000000911 -0.000000066 -0.000000500 0.000000132 0.000000587 -0.000000739 0.000000341 0.000000874 -0.000001041 -0.000000192 -0.000000478 0.000000441 -0.000001170 0.000000361 0.000002112 0.000000161 0.000001055 0.000002605 0.000000848 0.000001664 -0.000004279 -0.000000649 0.000002220 -0.000003271 0.000000023 0.000001518 -0.000002438 0.000001518 -0.000001719 -0.000004962 0.000001989 -0.000003278 -0.000002793 -0.000000087 -0.000001521 -0.000002602 -0.000001251 -0.000000108 -0.000001035 -0.000001465 0.000002702 0.000004226 0.000001450 0.000000003 0.000006197 0.000000155 -0.000000703 0.000003205 0.000000062 -0.000002851 0.000004960 189.0675609999999 AuxInfo=1/0/N:8,9,10,11,13,7,12,6,4,5,2,3,1/E:(1,2,3,4)(9,10)/CRV:11.1,13.4/rA:33P4O1ONNNCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s6;s4;s4;s5;s5;s3s7;s3;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000169018 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C7H20N3O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 189.0675609999999 0 1 AuxInfo=1/0/N:8,9,10,11,13,7,12,6,4,5,2,3,1/E:(1,2,3,4)(9,10)/CRV:11.1,13.4/rA:33P4O1ONNNCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s6;s4;s4;s5;s5;s3s7;s3;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24903.inp" -scrdir="/scratch/" chk=000169018-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 000169018 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 31 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 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 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| 0.000343 0.000073 0.105665 0.030024 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.310767e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1034.3695428469 178 404 178 57 57 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.0675609999999 AuxInfo=1/0/N:8,9,10,11,13,7,12,6,4,5,2,3,1/E:(1,2,3,4)(9,10)/CRV:11.1,13.4/rA:33P4O1ONNNCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s6;s4;s4;s5;s5;s3s7;s3;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.606119 0.000000 4.857528 4.538098 0.000000 1.763105 2.949584 5.970491 0.000000 1.752504 2.755631 6.137721 2.719174 0.000000 1.738765 2.749810 3.737240 2.666824 2.910593 0.000000 2.814277 3.140233 2.408615 4.034142 3.907189 1.474035 0.000000 2.801127 3.749199 7.368005 1.477510 3.064602 4.046334 5.410753 0.000000 2.785837 3.609819 5.798212 1.479538 4.119612 3.113468 4.289057 2.468987 0.000000 2.801068 4.112433 6.835841 3.266634 1.470016 3.357083 4.450506 3.526136 4.632346 0.000000 2.782440 3.038501 6.590611 4.000101 1.472337 3.974920 4.599193 4.151101 5.359187 2.502204 0.000000 3.573569 3.439379 1.465533 4.535252 5.027102 2.500288 1.538888 5.945696 4.338127 5.756281 5.682105 0.000000 5.869318 5.311682 1.459682 6.834255 7.294715 4.922104 3.742170 8.196129 6.431818 8.107761 7.710010 2.430935 0.000000 2.405103 3.663781 4.303256 2.742160 3.338204 1.019798 2.158622 4.103154 3.053634 3.377568 4.586196 3.106257 5.479611 0.000000 3.689700 4.209299 2.590176 4.769057 4.545324 2.112740 1.105409 6.154912 4.991597 4.783249 5.270652 2.173013 4.006531 2.365920 0.000000 2.910619 2.887613 2.658285 4.459989 3.708720 2.126476 1.104717 5.693545 4.950860 4.417035 4.049827 2.157400 3.977982 2.972511 1.781742 0.000000 3.324898 3.832971 7.681373 2.157183 3.774393 4.704873 5.950694 1.111366 2.735797 4.483219 4.621728 6.266740 8.351444 4.895694 6.805339 6.182486 0.000000 2.837428 3.779481 7.665179 2.119608 2.457098 4.245974 5.569379 1.101522 3.413819 2.887569 3.376594 6.313159 8.600288 4.381504 6.290671 5.674258 1.797546 0.000000 3.681536 4.783632 8.070950 2.117837 3.853080 4.643504 6.079736 1.106930 2.753071 3.944282 5.033990 6.627587 8.906914 4.465519 6.704709 6.485022 1.797432 1.796714 0.000000 2.814213 3.531337 4.828170 2.128755 4.368379 2.576560 3.522880 3.417986 1.102398 4.891944 5.578394 3.392560 5.445874 2.534108 4.175226 4.320952 3.730090 4.234225 3.764725 0.000000 3.318093 3.704363 6.167748 2.155622 4.693126 3.920028 4.939064 2.724027 1.111045 5.415847 5.758986 4.742580 6.599199 4.040351 5.759195 5.501822 2.518361 3.723604 3.105795 1.795006 0.000000 3.667283 4.670561 6.588892 2.122690 4.769853 3.809441 5.048848 2.766318 1.107005 4.994862 6.110669 5.153386 7.228013 3.465485 5.591349 5.804750 3.138690 3.767377 2.588389 1.794374 1.797290 0.000000 3.670826 4.860468 7.907532 3.924094 2.118106 4.438001 5.537759 3.772836 5.345400 1.107644 2.744438 6.824096 9.164855 4.441441 5.879108 5.436782 4.683875 2.913791 4.083022 5.762187 6.048373 5.624483 0.000000 3.351889 4.568251 6.635887 4.105620 2.154102 3.462692 4.283151 4.574216 5.363074 1.111887 2.850358 5.736009 7.999250 3.462365 4.403181 4.171476 5.527967 3.986705 4.979489 5.429781 6.212961 5.736762 1.795706 0.000000 2.848410 4.380283 6.832045 2.785355 2.121931 3.151955 4.440205 3.138001 4.003771 1.104095 3.438157 5.650544 8.067676 2.878417 4.710637 4.674813 4.209329 2.780349 3.317616 4.297507 4.901241 4.174579 1.786874 1.799844 0.000000 3.610360 3.894865 7.686936 4.495483 2.125243 4.929679 5.670863 4.279967 5.920983 2.829918 1.108214 6.739902 8.782820 5.444663 6.325248 5.156146 4.694909 3.320926 5.084336 6.304584 6.260568 6.584965 2.620056 3.316253 3.782028 0.000000 2.748561 2.396685 6.230257 4.099375 2.106424 4.071888 4.520959 4.313207 5.307951 3.425024 1.102929 5.362813 7.208053 4.852470 5.348265 3.882279 4.550022 3.695058 5.325546 5.480046 5.528662 6.194432 3.763351 3.801255 4.224630 1.799857 0.000000 3.410874 3.656701 6.504161 4.799495 2.150019 4.200168 4.568670 5.117829 6.116304 2.770271 1.111272 5.790221 7.711453 4.801418 5.074114 3.876384 5.669399 4.361722 5.942383 6.188666 6.610105 6.855166 3.061534 2.667893 3.801898 1.799557 1.797835 0.000000 3.307333 2.752202 2.135046 4.286825 4.865363 2.796645 2.174381 5.582202 4.091441 5.832166 5.399652 1.110871 2.670702 3.572771 3.085976 2.460842 5.725997 5.964721 6.372032 3.286893 4.261863 5.047459 6.831866 5.971584 5.799750 6.413151 4.897565 5.654164 0.000000 3.949645 4.076335 2.128401 4.494276 5.501510 2.733413 2.193093 5.944022 3.982864 6.088212 6.365704 1.114604 2.759846 3.016006 2.567153 3.090705 6.278125 6.470368 6.477086 2.915752 4.428336 4.638539 7.161627 6.135614 5.779239 7.377742 6.123932 6.558658 1.811492 0.000000 6.201254 5.801312 2.136190 6.907292 7.738560 5.160050 4.157978 8.291853 6.283920 8.476524 8.321696 2.734581 1.111906 5.559411 4.352002 4.637976 8.438090 8.818752 8.901207 5.248028 6.438083 6.966236 9.548891 8.425810 8.294127 9.377750 7.865694 8.402925 3.051574 2.596472 0.000000 6.774741 6.187801 2.062706 7.841284 8.091082 5.774996 4.467481 9.207846 7.499542 8.868896 8.404313 3.353344 1.101760 6.322662 4.561830 4.571561 9.388049 9.556246 9.931563 6.506001 7.692774 8.286245 9.926487 8.655527 8.887901 9.491651 7.906741 8.288952 3.668190 3.732790 1.805287 0.000000 5.748619 4.921541 2.132698 6.729720 7.207658 5.118454 4.067378 7.992426 6.341876 8.187456 7.511214 2.715010 1.110877 5.803372 4.582655 4.150243 8.011963 8.393354 8.780257 5.456872 6.339752 7.230747 9.195184 8.186372 8.209872 8.543160 6.872814 7.605417 2.477095 3.173632 1.805584 1.805830 0.000000 C7H20N3O2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.0675609999999 AuxInfo=1/0/N:8,9,10,11,13,7,12,6,4,5,2,3,1/E:(1,2,3,4)(9,10)/CRV:11.1,13.4/rA:33P4O1ONNNCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s6;s4;s4;s5;s5;s3s7;s3;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0355647 0.3625568 0.3147370 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= 7503 NPrTT= 36378 LenC2= 6925 LenP2D= 22043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.27D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -933.338356628770 -933.073471842550 0.264884786221 -933.507324434059 -0.433852591509 -933.724077518104 -0.216753084045 -933.781086425317 -0.057008907213 -933.785779075183 -0.004692649867 -933.786987139531 -0.001208064348 -933.787127686646 -0.000140547115 -933.787138135136 -0.000010448490 -933.787140724536 -0.000002589400 -933.787332944966 -0.000192220430 -933.787333336455 -0.000000391488 -933.787333218284 0.000000118170 -933.787333579433 -0.000000361149 -933.787333593027 -0.000000013594 -933.787333593538 -0.000000000511 -933.787333593579 -0.000000000042 -933.787333593609 -0.000000000030 -933.787333594 18 9.297901800229e+02 -4.263171517895e+03 1.365224461431e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 939524096 MDV= 812501647 LenX= 812501647 LenY= 812469522 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= 15931 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783586. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.90D-15 1.00D-09 XBig12= 1.31D+02 2.57D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.90D-15 1.00D-09 XBig12= 2.29D+01 9.15D-01. 99 vectors produced by pass 2 Test12= 6.90D-15 1.00D-09 XBig12= 5.44D-02 4.33D-02. 99 vectors produced by pass 3 Test12= 6.90D-15 1.00D-09 XBig12= 8.87D-06 2.63D-04. 43 vectors produced by pass 4 Test12= 6.90D-15 1.00D-09 XBig12= 3.35D-10 2.05D-06. 5 vectors produced by pass 5 Test12= 6.90D-15 1.00D-09 XBig12= 2.10D-14 2.70D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 444 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.301 1.006 125.690 2.825 -1.675 107.183 208.501 -2.977 191.844 12.426 -9.530 196.190 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1618.600S Fri Sep 8 07:36:18 2017 -76.47008 -18.75089 -18.70844 -14.00885 -14.00225 -13.99734 -9.92679 -9.92648 -9.92428 -9.92384 -9.92200 -9.91843 -9.91145 -6.44006 -4.65650 -4.65630 -4.65547 -0.91976 -0.88407 -0.82530 -0.81826 -0.80531 -0.67216 -0.64716 -0.64364 -0.62343 -0.58980 -0.56623 -0.53864 -0.50471 -0.46830 -0.44696 -0.43487 -0.41504 -0.41057 -0.40624 -0.40178 -0.39471 -0.39146 -0.37543 -0.36888 -0.35221 -0.34817 -0.34753 -0.33754 -0.33203 -0.32942 -0.32612 -0.31343 -0.30205 -0.25571 -0.23197 -0.21804 -0.20140 -0.19233 -0.18737 -0.17926 0.00611 0.04555 0.05384 0.06157 0.06949 0.07946 0.08737 0.09845 0.10310 0.10572 0.11352 0.11949 0.12741 0.13300 0.14075 0.15142 0.15969 0.16345 0.17003 0.17552 0.17779 0.18318 0.18470 0.18965 0.19464 0.19602 0.19893 0.20753 0.20913 0.21815 0.23040 0.23286 0.24168 0.25003 0.25310 0.25723 0.26195 0.28493 0.28892 0.31262 0.32172 0.32903 0.33496 0.33966 0.35410 0.35557 0.36221 0.37407 0.38222 0.39324 0.41650 0.43937 0.46007 0.51777 0.54563 0.56065 0.56966 0.58184 0.58731 0.63486 0.65272 0.68912 0.70298 0.73224 0.75367 0.77863 0.80978 0.81472 0.83214 0.85187 0.87543 0.88518 0.90520 0.90931 0.92163 0.93023 0.94237 0.96378 0.97079 1.01033 1.01159 1.03618 1.04263 1.04365 1.06042 1.07384 1.08138 1.09726 1.10870 1.12526 1.13452 1.14685 1.15779 1.16260 1.19687 1.21533 1.22661 1.26378 1.27878 1.33710 1.36700 1.45833 1.63927 1.71059 4.73458 4.75928 4.80756 6.31734 22.48906 22.51537 22.52348 22.54344 22.58275 22.58921 22.61987 31.46003 31.47070 31.52446 41.53001 41.55133 166.69003 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 P O O N N N C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.393821 -0.639357 -0.280469 -0.474349 -0.466068 -0.739770 -0.360962 -0.582011 -0.578161 -0.587158 -0.583803 -0.223941 -0.496756 0.326835 0.224648 0.244995 0.221996 0.262352 0.218810 0.239977 0.226291 0.221803 0.223177 0.223822 0.238048 0.214381 0.278884 0.210025 0.237807 0.170581 0.196452 0.229913 0.208185 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P O O N N N C C C C C C C 1.393821 -0.639357 -0.280469 -0.474349 -0.466068 -0.412935 0.108681 0.121148 0.109911 0.097889 0.119487 0.184448 0.137793 0.00000 -7.73151885e-01 7.74209587e-01 -1.15218341e+00 1.48301397e+02 1.00550243e+00 1.25690459e+02 2.82539193e+00 -1.67521197e+00 1.07183410e+02 -14.9410 -4.6568 -0.0011 -0.0006 0.0009 13.9727 18.1331 34.3727 55.4204 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7816 32.7864 55.3481 75.5948 86.6658 87.4609 90.4400 128.2473 155.4408 166.8099 182.4847 189.2180 198.6161 206.0711 227.3686 231.1074 253.9483 272.0174 309.4101 317.2085 330.6034 356.2595 402.3837 407.5003 429.1617 434.9005 503.4357 586.4260 667.9873 746.7924 813.4983 896.3980 948.6731 958.3298 1006.1144 1040.9855 1053.7461 1063.7400 1080.0707 1091.8316 1094.3532 1095.4127 1115.1475 1131.2854 1133.7253 1136.3459 1161.6050 1179.8305 1190.4624 1213.8173 1259.5108 1270.5908 1280.5728 1325.2957 1361.1905 1379.8065 1413.8285 1421.5611 1430.3297 1437.9756 1438.7149 1459.1266 1459.5492 1463.7345 1469.8470 1470.7143 1476.5174 1477.6280 1480.2226 1484.3854 1490.6481 1495.5875 1498.4753 2912.6762 2925.2087 2927.6719 2934.4405 2936.8778 2940.7573 2990.7516 2997.1859 3007.7922 3009.5527 3011.8686 3019.7107 3022.4274 3074.6428 3075.4379 3089.5171 3092.9328 3098.1192 3099.9975 3575.4925 3.1273 3.4885 2.7415 2.1530 2.3537 2.5993 2.6655 2.1831 3.1811 1.6178 2.1841 1.1117 1.2005 2.2893 1.4677 1.3492 2.5532 3.9421 3.3103 2.1023 3.1827 1.5622 3.4866 3.4936 3.8039 3.7824 3.8032 4.8236 6.5136 4.0117 1.2847 5.2482 3.0033 3.0251 5.8938 4.1279 1.3892 1.3461 6.6698 1.5700 1.2236 1.2248 1.5310 2.1972 1.3843 1.3702 1.4947 2.4060 1.6832 6.2705 2.1402 2.1542 1.1498 1.2571 1.2520 1.3610 1.1232 1.1223 1.1423 1.1476 1.1436 1.0525 1.0688 1.0458 1.0554 1.0475 1.0509 1.0509 1.0493 1.0481 1.0741 1.0557 1.0557 1.0558 1.0386 1.0405 1.0395 1.0406 1.0417 1.1005 1.1025 1.0954 1.0609 1.0953 1.0942 1.0962 1.1059 1.0976 1.0969 1.0968 1.0973 1.0966 1.0771 0.0002 0.0022 0.0049 0.0072 0.0104 0.0117 0.0128 0.0212 0.0453 0.0265 0.0429 0.0235 0.0279 0.0573 0.0447 0.0425 0.0970 0.1719 0.1867 0.1246 0.2050 0.1168 0.3326 0.3418 0.4128 0.4215 0.5679 0.9773 1.7124 1.3182 0.5009 2.4846 1.5925 1.6369 3.5151 2.6356 0.9088 0.8974 4.5842 1.1027 0.8634 0.8659 1.1217 1.6568 1.0483 1.0424 1.1883 1.9732 1.4054 5.4432 2.0003 2.0490 1.1109 1.3009 1.3667 1.5267 1.3228 1.3362 1.3768 1.3981 1.3947 1.3202 1.3414 1.3201 1.3434 1.3350 1.3499 1.3519 1.3545 1.3607 1.4063 1.3912 1.3967 5.2772 5.2363 5.2544 5.2739 5.2883 5.3077 5.7995 5.8352 5.8388 5.6613 5.8543 5.8789 5.9002 6.1597 6.1167 6.1687 6.1820 6.2056 6.2088 8.1130 2.7747 2.0083 2.1525 1.2446 1.5815 0.5564 3.6232 6.2303 3.6939 1.3097 1.1795 1.4743 0.7641 1.3630 5.7636 1.3046 7.3557 53.6037 7.8042 16.8012 26.7736 28.4474 6.9384 7.8752 53.1804 18.7399 2.2447 22.0683 123.4251 136.6404 3.3814 23.5277 203.9575 139.3652 113.9563 31.5321 10.4981 8.3353 144.8971 2.3885 0.1583 0.5031 23.0837 56.0917 6.5602 1.2420 15.8653 35.0251 14.8713 54.5929 9.2447 12.6276 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