Gaussian 09 GINC-KIMIK2030 CBGUSER 000167505 EM64L-G09RevD.01 9-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 224.17329999999987 0 1 AuxInfo=1/0/N:18,17,6,16,15,5,14,13,7,10,12,11,9,4,8,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:34O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s1s3s4;s3;s9;s10;s11;s9;s12s13;s11;s12;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s2;s3;s10;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16145.inp" -scrdir="/scratch/" chk=000167505.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 000167505 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R33 R34 R35 R36 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 8 4 7 26 8 9 27 5 8 19 6 20 21 7 22 23 24 25 10 13 11 28 12 15 14 16 14 29 30 17 31 18 32 18 33 34 1.2268 1.4627 1.4595 1.0179 1.401 1.3954 1.018 1.5248 1.4978 1.0952 1.5242 1.0958 1.0956 1.5148 1.0942 1.097 1.0958 1.0936 1.3952 1.3918 1.4044 1.0892 1.4153 1.4044 1.4044 1.4044 1.3952 1.0811 1.0883 1.3951 1.088 1.3951 1.0881 1.3918 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 4 4 7 8 8 9 2 2 2 5 5 8 4 4 4 6 6 20 5 5 5 7 7 22 2 2 2 6 6 24 1 1 3 3 3 10 9 9 11 10 10 12 11 11 14 9 9 14 12 12 13 11 11 17 12 12 18 15 15 18 16 16 17 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 26 26 9 27 27 5 8 19 8 19 19 6 20 21 20 21 21 7 22 23 22 23 23 6 24 25 24 25 25 3 4 4 10 13 13 11 28 28 12 15 15 14 16 16 14 29 29 13 30 30 17 31 31 18 32 32 18 33 33 17 34 34 106.6127 112.4525 111.7074 128.1279 116.8311 115.0382 105.6443 108.3005 110.4001 111.7823 111.8103 108.8219 105.1934 111.3403 113.3232 109.7741 109.4608 107.7138 104.3979 112.1866 109.659 112.3653 110.3074 107.907 102.8126 111.0624 111.6164 110.8716 111.9897 108.4537 127.4447 120.7947 111.7603 119.985 119.9718 120.0432 120.6869 119.5888 119.7243 119.2666 121.4562 119.2772 119.2832 119.2711 121.4457 120.0397 124.2976 115.6627 120.6803 120.4607 118.859 120.6752 120.5503 118.7744 120.6899 120.5284 118.7817 120.0526 119.9451 120.0023 120.034 119.9568 120.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 7 7 7 26 26 26 4 4 4 26 26 26 9 9 27 27 8 8 27 27 2 2 2 8 8 8 19 19 19 2 2 5 5 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 13 13 3 3 10 10 9 9 28 28 10 10 15 15 10 10 12 12 11 11 16 16 11 11 14 14 9 9 29 29 11 11 31 31 12 12 32 32 15 15 33 33 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 5 8 19 5 8 19 6 24 25 6 24 25 1 4 1 4 10 13 10 13 6 20 21 6 20 21 6 20 21 1 3 1 3 1 3 7 22 23 7 22 23 7 22 23 2 24 25 2 24 25 2 24 25 11 28 11 28 14 29 14 29 12 15 12 15 14 16 14 16 17 31 17 31 13 30 13 30 18 32 18 32 12 30 12 30 18 33 18 33 17 34 17 34 16 34 16 34 -28.9036 90.9974 -149.954 -151.6505 -31.7495 87.2991 39.8337 -78.7939 160.0437 163.0464 44.4187 -76.7437 0.1949 179.9997 179.5542 -0.6411 -179.9295 0.0501 0.7016 -179.3189 6.2448 -112.6022 125.7851 -111.34 129.813 8.2003 126.3745 7.5275 -114.0852 0.4671 -179.3524 116.4456 -63.374 -119.5736 60.6069 17.4152 139.3501 -100.762 137.3059 -100.7592 19.1287 -104.6629 17.272 137.1599 -34.7106 84.0506 -154.6628 -156.5278 -37.7666 83.52 83.0223 -158.2164 -36.9298 -179.9901 0.0037 0.0304 -179.9758 180.0 0.0258 -0.0205 -179.9947 -0.014 179.992 179.9922 -0.0018 -0.012 -179.9963 179.9822 -0.0021 -179.9938 -0.0009 0.0122 -179.9949 0.0219 -179.9968 -179.9942 -0.0129 -0.0162 179.9919 179.9999 0.0079 -0.0057 -179.9873 179.9707 -0.011 -0.004 179.9856 -179.997 -0.0075 0.0246 -179.9912 -179.9833 0.0008 -0.0144 -179.9986 179.9961 0.0119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8554 LenP2D= 28026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.67D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00178 0.00463 0.01548 0.01688 0.01736 0.01804 0.01982 0.01996 0.02004 0.02050 0.02086 0.02089 0.02092 0.02094 0.02097 0.02153 0.02164 0.02167 0.02172 0.02181 0.02183 0.02746 0.03593 0.03641 0.05044 0.05168 0.05288 0.05545 0.05735 0.06175 0.06530 0.06669 0.06814 0.06873 0.08161 0.09036 0.09945 0.11349 0.13950 0.14811 0.15930 0.16000 0.16000 0.16001 0.16002 0.16009 0.16046 0.19673 0.21402 0.21999 0.22275 0.22385 0.22737 0.23740 0.24262 0.24641 0.24963 0.25507 0.27574 0.28752 0.29555 0.33099 0.33326 0.34040 0.34132 0.34171 0.34253 0.34285 0.34356 0.34507 0.34905 0.34989 0.35036 0.35040 0.35257 0.35267 0.35454 0.35984 0.38094 0.39219 0.41260 0.41863 0.43213 0.43838 0.44554 0.44686 0.45162 0.45497 0.45692 0.45792 0.46067 0.46662 0.48675 0.55922 0.87008 RFO step: Lambda=-1.68148255D-08. 1 2 3 0.00207750 0.00000221 0.00000000 0.00000151 0.00000054 0.00000054 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 R33 R34 R35 R36 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 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.39626 2.79457 2.81725 1.94469 2.63067 2.69215 1.93528 2.96379 2.92408 2.10476 2.92681 2.08643 2.09059 2.92153 2.08489 2.08886 2.10494 2.08819 2.65301 2.71777 2.70025 2.07632 2.73921 2.71315 2.70876 2.70827 2.63326 2.06201 2.07214 2.63916 2.07275 2.64021 2.07231 2.70671 2.07054 2.07001 1.92225 1.94795 1.99272 2.26313 2.00994 2.01008 1.84062 1.94789 1.93084 1.95365 1.90786 1.88320 1.79228 1.96853 1.91792 1.97631 1.91825 1.88915 1.78806 1.96858 1.92656 1.96572 1.92056 1.89301 1.80395 1.96535 1.93776 1.91739 1.95416 1.88570 2.17369 2.12953 1.97996 2.05864 2.13002 2.09452 2.11416 2.09810 2.07093 2.07780 2.13145 2.07394 2.06665 2.07998 2.13656 2.08476 2.07466 2.12376 2.12848 2.07276 2.08195 2.10660 2.07786 2.09872 2.10776 2.07450 2.10093 2.10201 2.09578 2.08539 2.09608 2.09958 2.08752 0.00128 2.12646 -2.05966 -2.23115 -0.10597 1.99110 0.41605 -1.65207 2.51408 2.62356 0.55544 -1.56160 -0.03838 3.09944 3.11235 -0.03302 -3.12344 0.01601 0.00901 -3.13472 -0.41611 -2.54928 1.62440 -2.53755 1.61246 -0.49705 1.66020 -0.47298 -2.58249 -0.24032 2.90494 1.81816 -1.31977 -2.36515 0.78011 0.65970 2.77749 -1.38504 2.78760 -1.37779 0.74287 -1.38057 0.73722 2.85788 -0.66384 1.43730 -2.75063 -2.78360 -0.68246 1.41280 1.38518 -2.79687 -0.70161 3.13810 -0.00195 -0.00139 -3.14144 -3.13784 0.00500 0.00157 -3.13878 -0.00025 -3.14041 3.13982 -0.00034 0.00168 -3.13995 -3.14129 0.00026 3.13978 -0.00184 -0.00038 3.14118 -0.00153 3.13977 3.14011 -0.00178 0.00017 -3.14141 -3.14147 0.00014 -0.00009 -3.14139 3.14023 -0.00107 0.00008 3.14152 -3.14148 -0.00004 -0.00048 3.14140 3.14110 -0.00021 0.00036 -3.14152 -3.14109 0.00022 0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 -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 0.00000 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0.00000 0.00002 0.00010 -0.00012 -0.00003 0.00004 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00005 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00040 -0.00069 -0.00029 -0.00049 -0.00077 -0.00037 0.00046 0.00056 0.00054 0.00075 0.00085 0.00082 -0.00050 -0.00078 -0.00047 -0.00075 0.00024 0.00039 0.00021 0.00035 0.00019 0.00002 0.00004 0.00020 0.00002 0.00005 0.00011 -0.00007 -0.00004 -0.00338 -0.00311 -0.00358 -0.00331 -0.00364 -0.00337 0.00008 0.00000 0.00007 0.00014 0.00006 0.00013 0.00024 0.00016 0.00023 -0.00028 -0.00030 -0.00030 -0.00021 -0.00024 -0.00023 -0.00029 -0.00031 -0.00031 0.00014 0.00008 0.00000 -0.00006 -0.00008 -0.00015 0.00007 -0.00001 -0.00005 0.00004 0.00001 0.00010 0.00003 0.00005 -0.00006 -0.00004 -0.00009 -0.00003 0.00000 0.00006 0.00004 -0.00004 0.00002 -0.00006 0.00005 0.00004 0.00007 0.00006 -0.00008 -0.00001 -0.00001 0.00007 0.00004 0.00005 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00004 -0.00005 -0.00006 2.39624 2.79453 2.81720 1.94461 2.63070 2.69210 1.93528 2.96382 2.92406 2.10477 2.92688 2.08639 2.09058 2.92141 2.08489 2.08886 2.10496 2.08820 2.65302 2.71779 2.70022 2.07632 2.73923 2.71316 2.70876 2.70826 2.63325 2.06202 2.07214 2.63915 2.07275 2.64020 2.07231 2.70672 2.07054 2.07000 1.92230 1.94820 1.99262 2.26317 2.00991 2.01007 1.84051 1.94806 1.93084 1.95340 1.90781 1.88343 1.79233 1.96849 1.91780 1.97644 1.91813 1.88922 1.78796 1.96858 1.92659 1.96571 1.92060 1.89306 1.80389 1.96539 1.93776 1.91732 1.95424 1.88570 2.17371 2.12963 1.97984 2.05862 2.13006 2.09451 2.11418 2.09808 2.07092 2.07779 2.13146 2.07393 2.06664 2.07997 2.13658 2.08475 2.07462 2.12381 2.12850 2.07276 2.08193 2.10661 2.07784 2.09874 2.10777 2.07448 2.10094 2.10201 2.09579 2.08539 2.09608 2.09959 2.08751 0.00088 2.12577 -2.05995 -2.23164 -0.10674 1.99073 0.41652 -1.65150 2.51461 2.62432 0.55629 -1.56077 -0.03889 3.09866 3.11188 -0.03376 -3.12320 0.01639 0.00922 -3.13437 -0.41591 -2.54927 1.62444 -2.53735 1.61248 -0.49700 1.66031 -0.47305 -2.58253 -0.24370 2.90183 1.81458 -1.32308 -2.36879 0.77674 0.65978 2.77749 -1.38497 2.78774 -1.37773 0.74300 -1.38033 0.73738 2.85811 -0.66413 1.43699 -2.75093 -2.78381 -0.68270 1.41257 1.38489 -2.79718 -0.70191 3.13824 -0.00187 -0.00139 -3.14150 -3.13792 0.00485 0.00163 -3.13879 -0.00030 -3.14037 3.13984 -0.00024 0.00171 -3.13991 -3.14135 0.00022 3.13969 -0.00186 -0.00038 3.14124 -0.00149 3.13973 3.14012 -0.00183 0.00022 -3.14137 -3.14140 0.00020 -0.00017 -3.14140 3.14022 -0.00101 0.00011 3.14158 -3.14151 -0.00005 -0.00049 3.14139 3.14109 -0.00021 0.00033 -3.14155 -3.14114 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.009155 0.002078 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.011566e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 8 4 7 26 8 9 27 5 8 19 6 20 21 7 22 23 24 25 10 13 11 28 12 15 14 16 14 29 30 17 31 18 32 18 33 34 1.268 1.4788 1.4908 1.0291 1.3921 1.4246 1.0241 1.5684 1.5474 1.1138 1.5488 1.1041 1.1063 1.546 1.1033 1.1054 1.1139 1.105 1.4039 1.4382 1.4289 1.0987 1.4495 1.4357 1.4334 1.4332 1.3935 1.0912 1.0965 1.3966 1.0969 1.3971 1.0966 1.4323 1.0957 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 4 4 7 8 8 9 2 2 2 5 5 8 4 4 4 6 6 20 5 5 5 7 7 22 2 2 2 6 6 24 1 1 3 3 3 10 9 9 11 10 10 12 11 11 14 9 9 14 12 12 13 11 11 17 12 12 18 15 15 18 16 16 17 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 26 26 9 27 27 5 8 19 8 19 19 6 20 21 20 21 21 7 22 23 22 23 23 6 24 25 24 25 25 3 4 4 10 13 13 11 28 28 12 15 15 14 16 16 14 29 29 13 30 30 17 31 31 18 32 32 18 33 33 17 34 34 110.1369 111.6092 114.1747 129.6677 115.1611 115.1693 105.4596 111.6056 110.6288 111.9361 109.3122 107.8995 102.6899 112.7882 109.8885 113.234 109.9074 108.2406 102.4485 112.7914 110.384 112.6273 110.0399 108.4617 103.3586 112.6062 111.0253 109.8581 111.9649 108.0428 124.5432 122.0129 113.4435 117.9515 122.0409 120.0074 121.1323 120.212 118.6556 119.049 122.1232 118.8278 118.4104 119.1739 122.4156 119.4481 118.8693 121.6826 121.9526 118.7605 119.2869 120.6994 119.0526 120.248 120.7658 118.86 120.3742 120.4363 120.0795 119.4842 120.0968 120.2969 119.6063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 7 7 7 26 26 26 4 4 4 26 26 26 9 9 27 27 8 8 27 27 2 2 2 8 8 8 19 19 19 2 2 5 5 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 13 13 3 3 10 10 9 9 28 28 10 10 15 15 10 10 12 12 11 11 16 16 11 11 14 14 9 9 29 29 11 11 31 31 12 12 32 32 15 15 33 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 5 8 19 5 8 19 6 24 25 6 24 25 1 4 1 4 10 13 10 13 6 20 21 6 20 21 6 20 21 1 3 1 3 1 3 7 22 23 7 22 23 7 22 23 2 24 25 2 24 25 2 24 25 11 28 11 28 14 29 14 29 12 15 12 15 14 16 14 16 17 31 17 31 13 30 13 30 18 32 18 32 12 30 12 30 18 33 18 33 17 34 17 34 16 34 16 0.0731 121.8369 -118.01 -127.8355 -6.0717 114.0814 23.8381 -94.6564 144.046 150.3191 31.8245 -89.473 -2.1991 177.5846 178.3246 -1.8916 -178.96 0.9173 0.5163 -179.6065 -23.8412 -146.0632 93.071 -145.3909 92.3871 -28.4787 95.1223 -27.0997 -147.9655 -13.7691 166.4409 104.1729 -75.617 -135.5132 44.6969 37.7979 159.1385 -79.3568 159.7178 -78.9416 42.5631 -79.1008 42.2398 163.7445 -38.0355 82.351 -157.5995 -159.4886 -39.1021 80.9474 79.3649 -160.2486 -40.1991 179.8001 -0.1117 -0.0797 -179.9915 -179.7849 0.2863 0.0899 -179.839 -0.0144 -179.9324 179.8987 -0.0193 0.0964 -179.906 -179.9828 0.0147 179.8964 -0.1053 -0.0217 179.9765 -0.0877 179.8957 179.9149 -0.1018 0.0097 -179.9893 -179.9928 0.0081 -0.005 -179.9883 179.9217 -0.0615 0.0044 179.9961 -179.9938 -0.0021 -0.0274 179.9887 179.9716 -0.0122 0.0205 -179.9956 -179.9712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 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1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13243 0.85924 0.96912 0.84592 1.31932 1.06320 1.03017 0.43123 0.20275 0.37030 1.15933 0.83098 0.83695 0.74446 1.06358 0.98405 1.01501 0.30288 0.16122 0.20265 1.15910 0.83110 0.82162 0.74567 0.98112 0.99634 1.15983 0.10150 0.18985 0.46585 1.17425 0.81396 0.73043 0.60525 0.84247 0.87069 0.93446 0.07204 0.06782 0.19920 1.17424 0.81420 0.72718 0.60287 0.90711 0.90494 0.87879 0.16278 0.17986 0.12389 1.17425 0.81422 0.72931 0.58860 0.88816 0.87616 0.92117 0.14521 0.08677 0.21013 1.17428 0.81423 0.73510 0.60206 0.94525 0.90443 0.80868 0.23475 0.12447 0.07347 1.17448 0.81395 0.79078 0.23200 0.90035 0.87443 0.73781 0.10006 0.06532 0.14891 1.17431 0.81400 0.76716 0.25523 0.84212 0.95607 0.81437 -0.09747 -0.21799 0.17814 1.17424 0.81397 0.74027 0.58198 0.92345 0.92112 0.81840 0.20448 0.22980 0.27059 1.17428 0.81377 0.76014 0.37578 0.93598 0.92802 0.78535 -0.13050 -0.25816 0.17331 1.17426 0.81379 0.75922 0.38235 0.94033 0.92250 0.79276 -0.07111 -0.29774 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-2.8234 -16.3084 -11.8560 10.9478 -1347.6509 -1458.9039 -199.1657 -21.4576 -23.9294 -0.0544 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 0 224.17329999999987 AuxInfo=1/0/N:18,17,6,16,15,5,14,13,7,10,12,11,9,4,8,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:34O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s1s3s4;s3;s9;s10;s11;s9;s12s13;s11;s12;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s2;s3;s10;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.795527 0.000000 2.355365 3.733040 0.000000 2.466279 1.478824 2.458901 0.000000 3.450970 2.425527 3.169393 1.568368 0.000000 4.380921 2.382801 4.594653 2.434293 1.548800 0.000000 3.795301 1.490826 4.751529 2.434637 2.412723 1.546008 0.000000 1.268046 2.503274 1.392093 1.547356 2.582107 3.754539 3.565976 0.000000 3.021227 5.031014 1.424626 3.852028 4.474438 5.939128 6.051844 2.549389 0.000000 4.401571 6.152794 2.423937 4.836547 5.280648 6.800964 7.138711 3.764596 1.403913 0.000000 5.428735 7.461893 3.749219 6.200507 6.635772 8.165101 8.454950 5.005865 2.467205 1.428912 0.000000 5.383672 7.791742 4.283451 6.696245 7.230349 8.718730 8.798122 5.300590 2.859336 2.480794 1.449528 0.000000 2.934803 5.500142 2.504370 4.598274 5.307375 6.670939 6.514884 3.079827 1.438180 2.461476 2.862022 2.471950 0.000000 4.277325 6.891080 3.761694 5.975796 6.619314 8.018642 7.893571 4.469081 2.445527 2.825368 2.476481 1.433416 1.393459 0.000000 6.799951 8.656354 4.930527 7.321400 7.649223 9.186098 9.623003 6.264116 3.789580 2.506973 1.435737 2.483835 4.297458 3.783804 0.000000 6.724368 9.203158 5.716067 8.127422 8.636433 10.129340 10.202848 6.717784 4.292284 3.785401 2.486034 1.433154 3.789573 2.512183 2.840425 0.000000 7.865324 9.907210 6.182115 8.613433 8.955326 10.498261 10.883275 7.464583 4.928698 3.777921 2.461536 2.848508 5.135517 4.281450 1.396584 2.451646 0.000000 7.835093 10.155185 6.516811 8.972977 9.399404 10.929383 11.148853 7.663485 5.134986 4.283779 2.855165 2.460571 4.932514 3.783549 2.455341 1.397138 1.432327 0.000000 3.235533 2.141971 2.607841 1.113792 2.203570 2.975898 3.178325 2.166617 3.999652 4.763454 6.166441 6.831497 4.953439 6.276956 7.162861 8.256760 8.498815 8.987676 0.000000 4.204087 3.344868 3.268642 2.240579 1.104089 2.228666 3.398974 3.137483 4.509181 5.033852 6.402067 7.192264 5.564660 6.793708 7.249936 8.575665 8.592644 9.189869 2.413758 0.000000 3.240642 2.956885 3.203879 2.205488 1.106294 2.188497 2.805210 2.623312 4.298683 5.174270 6.421056 6.876172 4.945339 6.199877 7.490354 8.239473 8.723508 9.060009 3.064530 1.790962 0.000000 5.111327 3.356601 5.361422 3.416117 2.222581 1.103276 2.218068 4.574100 6.625612 7.450447 8.770403 9.307248 7.313194 8.616747 9.761696 10.686698 11.049161 11.474919 4.018680 2.735775 2.466986 0.000000 5.092743 2.788509 5.042927 2.831951 2.193916 1.105379 2.187056 4.326638 6.442361 7.187556 8.595676 9.271520 7.309908 8.661228 9.529259 10.694363 10.883746 11.418826 2.970028 2.483604 3.092490 1.792056 0.000000 3.712394 2.177148 5.012976 3.018716 2.839505 2.191082 1.113888 3.770926 6.175769 7.343630 8.575095 8.773448 6.442104 7.774545 9.802913 10.135693 10.999164 11.152665 3.964340 3.903562 2.791291 2.448652 3.086815 0.000000 4.702295 2.150756 5.725121 3.324585 3.385591 2.211158 1.105024 4.527629 7.047432 8.128798 9.460435 9.808788 7.500646 8.884981 10.619554 11.216482 11.892586 12.168221 3.862363 4.264074 3.872175 2.727889 2.443295 1.795632 0.000000 2.296067 1.029084 3.830012 2.089698 3.186571 3.278440 2.130290 2.478053 4.955546 6.204616 7.413938 7.558844 5.163071 6.522883 8.694999 8.930903 9.871259 9.979436 2.807001 4.152218 3.459680 4.145416 3.792779 2.403307 2.694007 0.000000 3.220323 3.924131 1.024108 2.492586 2.991651 4.429496 4.863947 2.049146 2.078302 2.537649 3.964432 4.791079 3.389121 4.523319 4.924066 6.195563 6.268299 6.815683 2.302474 2.769117 3.263518 5.205551 4.698182 5.289952 5.792476 4.258789 0.000000 4.912182 6.201696 2.642678 4.789810 5.101829 6.601722 7.134500 4.031210 2.174997 1.098740 2.180547 3.471680 3.461048 3.924104 2.730877 4.663019 4.121119 4.920278 4.531235 4.645340 5.154804 7.250461 6.850376 7.466425 8.089103 6.424302 2.304939 0.000000 2.204520 4.959298 2.732466 4.313065 5.113135 6.325394 5.947286 2.773787 2.185033 3.439197 3.952889 3.467929 1.091171 2.174755 5.388466 4.684121 6.205136 5.912526 4.838878 5.580762 4.704932 6.963892 7.038522 5.773404 6.894931 4.466827 3.739788 4.348938 0.000000 4.707391 7.449669 4.653136 6.691071 7.367481 8.693546 8.425179 5.148589 3.439750 3.921893 3.467950 2.183935 2.153836 1.096527 4.663253 2.740559 4.921636 4.131078 7.082719 7.649699 6.873893 9.262676 9.399736 8.200247 9.391602 6.956485 5.494746 5.020631 2.503114 0.000000 7.139789 8.689717 5.041526 7.289680 7.526506 9.038833 9.618557 6.426985 4.138130 2.739745 2.189497 3.475888 4.938247 4.662239 1.096851 3.937275 2.167221 3.452126 7.009745 6.985950 7.476673 9.609366 9.276847 9.893904 10.587667 8.851384 4.808608 2.503735 6.009220 5.618778 0.000000 7.006672 9.629377 6.339169 8.667683 9.222886 10.672094 10.620131 7.188594 4.927829 4.662057 3.475515 2.184870 4.131149 2.742240 3.937041 1.096619 3.450212 2.168870 8.885623 9.268952 8.758260 11.214388 11.301358 10.466348 11.622619 9.253250 6.937375 5.617745 4.846286 2.512875 5.033891 0.000000 8.883916 10.818804 7.091739 9.484998 9.769305 11.309340 11.778995 8.413371 5.906367 4.667909 3.455374 3.944119 6.206858 5.377129 2.164453 3.437644 1.095683 2.190188 9.303783 9.319351 9.574119 11.843372 11.641112 11.933271 12.781354 10.835678 7.073240 4.827238 7.283282 5.999941 2.498273 4.347836 0.000000 8.835810 11.213781 7.598296 10.051682 10.474553 12.003367 12.205791 8.720368 6.206086 5.379161 3.950480 3.455155 5.909975 4.675529 3.440665 2.167034 2.191283 1.095400 10.076544 10.269417 10.106426 12.532401 12.506958 12.179460 13.227497 11.006992 7.910780 5.997491 6.841887 4.841051 4.348211 2.504247 2.512773 0.000000 1.5142517 0.1565027 0.1456488 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8430 LenP2D= 27389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.96D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -764.571811545478 -764.564928681439 0.006882864039 -764.792828350297 -0.227899668858 -764.832521055358 -0.039692705061 -764.907488202149 -0.074967146791 -764.909357840894 -0.001869638745 -764.909939246161 -0.000581405267 -764.910076220325 -0.000136974164 -764.910084794873 -0.000008574547 -764.909839660588 0.000245134285 -764.909839450637 0.000000209951 -764.909840001282 -0.000000550645 -764.909840099374 -0.000000098092 -764.909840127354 -0.000000027980 -764.909840129529 -0.000000002175 -764.909840129576 -0.000000000048 -764.909840129612 -0.000000000036 -764.909840129593 0.000000000019 -764.909840130 18 7.623965169508e+02 -4.223995717715e+03 1.474988215001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.64719262e-01 -1.09987840e+00 -1.80543468e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009773796 0.054112798 -0.010079514 -0.016964845 -0.007475788 0.013041080 -0.008416915 0.004118466 0.001488048 -0.012843988 0.006469604 0.012407258 0.000989493 -0.020372540 -0.006053507 -0.012908388 -0.007765273 -0.009730789 -0.008077555 0.006189104 -0.004534971 0.022047305 -0.048807083 0.008070878 -0.001258748 -0.015035849 0.003069841 -0.014814069 -0.004861875 0.002451944 -0.006554016 -0.010931159 0.002767375 0.007021498 0.012947556 -0.003207992 0.022458607 0.041299611 -0.009997812 -0.018287543 0.003678753 0.001273741 0.018896968 -0.013854024 0.000517225 0.021804340 0.002860352 -0.002810236 -0.007201778 -0.024192142 0.005197052 0.005950285 0.025151654 -0.005277441 0.000974788 -0.004358467 0.007734608 0.001755276 -0.005336136 0.001757779 0.007113563 0.000243954 -0.000522777 -0.000680099 -0.000768472 -0.006246888 -0.004749776 -0.000771237 0.000883865 0.005205978 0.006263536 -0.010383274 -0.006261017 0.003416335 -0.000318295 0.002564295 0.006999971 0.005907632 -0.004536880 -0.003525666 0.001209461 -0.000286184 -0.006154101 0.001171389 -0.011013392 -0.002263787 0.001549691 0.002527327 0.004339357 -0.001041193 -0.003505869 -0.005002578 0.001294214 -0.001206383 0.005976775 -0.000955328 0.004438542 -0.004708246 0.000395041 0.006045384 0.002116598 -0.001028106 0.054112798 0.012045915 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -764.931425729125 -764.931472581815 -0.000046852690 -764.931472196161 0.000000385654 -764.931601495784 -0.000129299623 -764.931601401511 0.000000094273 -764.931601677307 -0.000000275795 -764.931601755788 -0.000000078482 -764.931601772016 -0.000000016228 -764.931601772536 -0.000000000520 -764.931601772587 -0.000000000051 -764.931601772582 0.000000000006 -764.931601773 11 7.610561425798e+02 -4.159658582379e+03 1.443629923266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.748552 -14.052155 -13.972154 -10.010821 -9.962054 -9.942163 -9.922622 -9.917670 -9.916277 -9.913300 -9.910040 -9.909954 -9.909799 -9.908874 -9.908520 -9.908047 -9.905417 -9.900669 -0.960712 -0.873108 -0.832716 -0.795879 -0.747931 -0.707152 -0.695774 -0.687543 -0.665422 -0.654462 -0.592528 -0.577179 -0.546320 -0.543401 -0.528140 -0.521457 -0.495167 -0.471175 -0.463201 -0.448543 -0.443589 -0.411623 -0.406870 -0.400770 -0.389461 -0.384772 -0.375027 -0.370228 -0.365268 -0.359932 -0.349792 -0.343429 -0.335178 -0.329009 -0.321077 -0.308945 -0.305560 -0.298906 -0.295316 -0.294068 -0.267643 -0.252059 -0.214861 -0.213167 -0.190797 -0.163560 -0.075180 -0.053251 -0.021716 -0.010467 0.037382 0.054161 0.080362 0.086032 0.094438 0.102912 0.106591 0.110496 0.117046 0.126998 0.127703 0.128942 0.131045 0.135820 0.144397 0.156092 0.162919 0.169252 0.176538 0.181815 0.187828 0.196750 0.203913 0.210503 0.218107 0.225425 0.232159 0.235265 0.244650 0.255850 0.258439 0.262063 0.263201 0.271745 0.280143 0.290504 0.293152 0.300723 0.309545 0.319304 0.321396 0.329654 0.339599 0.348150 0.355848 0.360173 0.360836 0.365769 0.370044 0.376839 0.383734 0.389836 0.393691 0.397388 0.400960 0.403989 0.407515 0.410000 0.410604 0.422242 0.426102 0.432374 0.439649 0.443045 0.459312 0.471362 0.480708 0.486755 0.500301 0.514805 0.527650 0.539739 0.556013 0.565145 0.580518 0.601925 0.615324 0.624073 0.643422 0.652400 0.659005 0.692424 0.695948 0.708753 0.745261 0.763228 0.767526 0.803371 0.806082 0.812597 0.844257 0.857090 0.896352 0.908885 0.916265 0.921513 0.944027 0.958599 0.966408 0.975009 0.994578 1.006011 1.017629 1.030699 1.036399 1.042579 1.072502 1.083183 1.091708 1.110342 1.143000 1.155108 1.176205 1.180977 1.215678 1.241367 1.269544 1.289350 1.322077 1.352375 1.392237 1.432469 1.442055 1.486756 1.553103 1.703368 22.264137 22.429185 22.467775 22.519286 22.559580 22.566684 22.584071 22.604840 22.630542 22.657574 22.674652 22.690507 22.741683 22.762038 22.786671 31.498317 31.530283 41.545568 29.117384 22.044390 22.048752 15.956888 15.956681 15.957988 15.953843 15.953626 15.959480 15.953227 15.954052 15.955786 15.957739 15.954614 15.954553 15.956055 15.954040 15.957795 2.443440 2.105003 1.672501 1.511509 1.556798 1.603447 1.571090 1.580350 1.627098 1.632170 1.652666 1.487740 1.388640 1.572184 1.385805 1.553390 1.419136 1.396968 1.134035 1.253198 1.079620 1.388790 1.244148 1.341626 1.558960 1.392300 1.249863 1.425866 1.229416 1.583645 1.210187 1.405464 1.364897 1.507134 1.276088 1.529920 1.313263 1.454709 1.394043 1.149658 1.266178 1.306973 2.324821 1.339323 1.407163 1.689958 1.469784 1.700634 1.740795 1.539477 1.271889 1.709371 1.349980 1.419147 1.280203 1.160937 1.144163 1.159061 1.243572 1.491769 1.565506 1.262645 1.161546 1.218563 1.415129 1.388363 1.777428 1.355338 1.284797 1.475183 1.332187 1.126929 1.371557 1.314006 1.195232 1.349123 1.243302 1.661833 1.232917 1.304312 1.671702 1.303086 1.456975 1.540945 1.456111 1.640208 1.619263 1.491637 1.549237 1.557194 1.684059 1.659615 1.502915 1.828672 1.988411 1.490886 1.648594 1.639269 1.943950 1.971944 1.526707 1.556476 1.946191 2.087441 2.018516 1.566854 1.919194 1.994233 2.012792 1.950348 2.462616 2.154896 2.435306 2.127253 1.970341 2.008037 2.070114 2.163576 1.628985 1.741171 2.635505 1.525408 2.093933 2.718965 2.446699 2.221294 2.335182 2.137161 2.946721 2.126902 2.619951 2.549285 2.329438 2.653794 2.424118 2.411928 1.971813 2.612512 2.447881 2.471181 2.650370 2.668251 2.836471 2.948328 3.003307 2.944078 2.888152 2.816627 2.904406 3.064769 2.821650 2.791048 2.992361 2.898122 3.015802 2.629427 2.938573 2.765552 2.599313 2.649562 2.689176 2.704869 2.778146 2.773022 2.867995 2.936996 2.811601 2.746111 2.830980 2.858498 3.002930 3.090648 3.173435 3.396140 3.587684 5.036136 57.411630 57.410135 57.407252 57.408324 57.410387 57.401121 57.401019 57.401804 57.395377 57.370047 57.403159 57.404207 57.399119 57.390256 57.377460 80.072022 80.072743 105.845025 7.610561425798D+02 PT4290.900S Sat Sep 9 16:48:37 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 34 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.223691 -0.301117 -0.451968 -0.310563 -0.475856 -0.433983 -0.416743 0.161911 0.514055 -0.678296 0.442035 0.404922 -0.393675 -0.455775 -0.434971 -0.424013 -0.250048 -0.253852 0.275628 0.235353 0.233384 0.213634 0.232830 0.212345 0.230105 0.290850 0.316731 0.232181 0.313110 0.243213 0.239871 0.245251 0.233341 0.233801 0.00000 -9.94216 -9.92262 -9.91767 -9.91628 -9.91330 -9.91004 -9.90995 -9.90980 -9.90887 -9.90852 -9.90805 -9.90542 -9.90067 -0.96071 -0.87311 -0.83272 -0.79588 -0.74793 -0.70715 -0.69577 -0.68754 -0.66542 -0.65446 -0.59253 -0.57718 -0.54632 -0.54340 -0.52814 -0.52146 -0.49517 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2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S 1.13251 0.85920 0.97207 0.86247 1.31552 1.03384 1.03056 0.44828 0.21818 0.38370 1.15934 0.83102 0.83123 0.76617 0.93376 0.96714 1.14777 0.15420 0.15786 0.38309 1.15914 0.83110 0.82299 0.75290 0.97174 0.99597 1.15436 0.10000 0.18770 0.46571 1.17436 0.81403 0.72845 0.62116 0.82767 0.86350 0.90265 0.06212 0.09445 0.15944 1.17433 0.81422 0.72747 0.62397 0.87014 0.90396 0.87495 0.11121 0.21027 0.12975 1.17431 0.81425 0.72753 0.61792 0.85115 0.87834 0.92728 0.09072 0.10677 0.24499 1.17437 0.81430 0.73379 0.62379 0.88086 0.88094 0.85553 0.16550 0.12602 0.13919 1.17456 0.81400 0.78940 0.27744 0.88701 0.85619 0.72882 0.11109 0.04739 0.16631 1.17439 0.81407 0.76468 0.30731 0.81773 0.94344 0.81008 -0.10511 -0.22585 0.18116 1.17429 0.81399 0.74053 0.59753 0.91562 0.91418 0.81087 0.21895 0.21820 0.27305 1.17436 0.81383 0.75599 0.43722 0.92001 0.91008 0.77547 -0.12068 -0.26614 0.17835 1.17435 0.81386 0.75523 0.44416 0.92427 0.90367 0.78234 -0.08016 -0.28720 0.18380 1.17435 0.81404 0.75015 0.57033 0.95266 0.90564 0.76752 0.08380 0.12809 0.22981 1.17438 0.81397 0.75160 0.57279 0.92422 0.92802 0.75948 0.10313 0.14636 0.24906 1.17437 0.81403 0.75207 0.54642 0.92072 0.92159 0.77265 0.08614 0.17937 0.25338 1.17439 0.81402 0.75346 0.54822 0.91349 0.93399 0.76376 0.06467 0.19682 0.24801 1.17442 0.81415 0.75466 0.53137 0.93033 0.91372 0.75917 0.06579 0.06220 0.23604 1.17441 0.81416 0.75371 0.53196 0.93960 0.90188 0.76459 0.14210 -0.01544 0.23895 0.51588 0.25036 0.51521 0.26614 0.51264 0.25900 0.51378 0.26030 0.51371 0.26352 0.51436 0.28945 0.51701 0.25767 0.49563 0.20508 0.49686 0.19375 0.51517 0.25741 0.50553 0.18533 0.51512 0.24644 0.51634 0.24801 0.51590 0.24244 0.51612 0.25636 0.51596 0.25553 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 34 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.256341 -0.331582 -0.441603 -0.247826 -0.440275 -0.433254 -0.394275 0.147774 0.518107 -0.677206 0.421524 0.385679 -0.376384 -0.423002 -0.420744 -0.410839 -0.241831 -0.245908 0.233755 0.218651 0.228356 0.225914 0.222772 0.196199 0.225317 0.299285 0.309392 0.227422 0.309148 0.238439 0.235653 0.241652 0.227519 0.228511 0.00000 2.33495389e-01 -1.24982454e+00 -3.15885096e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5935 -3.1767 -0.8029 3.3299 -97.4141 -98.7274 -111.7155 7.2168 5.4013 -3.2898 5.2049 3.8916 -9.0965 7.2168 5.4013 -3.2898 73.3173 -5.4437 2.8238 26.0987 -10.9084 -39.1136 -7.3948 0.0032 6.2003 -8.7477 -8037.3762 -837.7609 -264.7348 -23.4885 49.1311 -14.9047 -16.1443 -85.3889 10.2865 -1481.1658 -1603.5644 -198.6545 -32.8554 -47.7903 -0.6116 0 -764.9316018 7.605E-9 1.249E-5 3.8697081,2.8932914,-6.7629996,5.3654785,4.015727,-2.4459144 C01 [X(C15H16N2O1)] 0.2334954 -1.2498245 -0.3158851 @ 0.000004756 0.000017289 -0.000017911 -0.000007812 -0.000010856 -0.000040601 -0.000008466 0.000016674 0.000002988 0.000010341 0.000010962 -0.000011578 0.000020257 0.000004606 0.000002902 -0.000031945 0.000016800 0.000014648 0.000043575 -0.000016406 0.000021936 0.000004044 -0.000024443 0.000015517 -0.000016991 -0.000022018 -0.000007529 0.000011247 0.000006514 -0.000006330 -0.000017287 0.000001651 0.000010797 -0.000002779 0.000006684 0.000001406 0.000026178 0.000036612 0.000002280 -0.000007925 -0.000018311 -0.000002399 0.000022018 0.000004105 0.000004285 0.000008919 -0.000009102 0.000003234 -0.000015541 -0.000010861 0.000008923 -0.000002726 0.000019441 -0.000001857 0.000001724 -0.000010052 -0.000003420 -0.000001718 0.000002963 0.000003248 -0.000007072 -0.000003534 0.000006732 -0.000000377 -0.000000246 -0.000000387 0.000004196 -0.000002138 -0.000004960 -0.000001552 -0.000008030 -0.000015017 -0.000007964 0.000002406 -0.000010429 -0.000013372 -0.000016713 0.000003594 0.000004679 0.000002934 0.000005743 0.000000614 0.000000866 0.000004750 -0.000012007 -0.000009281 -0.000005138 0.000000902 0.000001531 -0.000001549 -0.000004576 0.000002899 0.000005442 -0.000005250 0.000002770 0.000000309 0.000002623 0.000006722 0.000004502 -0.000000714 -0.000002438 0.000005869 224.17329999999987 AuxInfo=1/0/N:18,17,6,16,15,5,14,13,7,10,12,11,9,4,8,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:34O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s1s3s4;s3;s9;s10;s11;s9;s12s13;s11;s12;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s2;s3;s10;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000167505 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:18,17,6,16,15,5,14,13,7,10,12,11,9,4,8,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:34O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s1s3s4;s3;s9;s10;s11;s9;s12s13;s11;s12;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s2;s3;s10;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17076.inp" -scrdir="/scratch/" chk=000167505-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 000167505 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000088 0.000020 0.044140 0.012354 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.528155e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1190.0409210482 212 496 212 64 64 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 34 34 34 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 0 224.17329999999987 AuxInfo=1/0/N:18,17,6,16,15,5,14,13,7,10,12,11,9,4,8,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:34O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s1s3s4;s3;s9;s10;s11;s9;s12s13;s11;s12;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s2;s3;s10;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.795526 0.000000 2.355365 3.733039 0.000000 2.466279 1.478823 2.458902 0.000000 3.450970 2.425527 3.169393 1.568368 0.000000 4.380921 2.382801 4.594653 2.434292 1.548800 0.000000 3.795301 1.490826 4.751530 2.434637 2.412723 1.546008 0.000000 1.268046 2.503274 1.392093 1.547356 2.582107 3.754538 3.565976 0.000000 3.021228 5.031013 1.424625 3.852028 4.474438 5.939127 6.051844 2.549389 0.000000 4.401571 6.152794 2.423937 4.836548 5.280649 6.800964 7.138711 3.764595 1.403912 0.000000 5.428735 7.461892 3.749218 6.200507 6.635772 8.165100 8.454950 5.005864 2.467205 1.428912 0.000000 5.383673 7.791742 4.283451 6.696245 7.230349 8.718729 8.798122 5.300591 2.859337 2.480794 1.449527 0.000000 2.934803 5.500141 2.504370 4.598274 5.307375 6.670938 6.514883 3.079826 1.438180 2.461475 2.862021 2.471951 0.000000 4.277326 6.891079 3.761694 5.975796 6.619314 8.018642 7.893572 4.469082 2.445528 2.825367 2.476480 1.433416 1.393460 0.000000 6.799952 8.656355 4.930527 7.321401 7.649224 9.186098 9.623003 6.264117 3.789581 2.506973 1.435738 2.483835 4.297459 3.783804 0.000000 6.724368 9.203158 5.716066 8.127422 8.636432 10.129339 10.202848 6.717783 4.292284 3.785400 2.486034 1.433153 3.789573 2.512182 2.840425 0.000000 7.865324 9.907210 6.182115 8.613434 8.955326 10.498261 10.883276 7.464583 4.928698 3.777920 2.461536 2.848507 5.135518 4.281450 1.396584 2.451646 0.000000 7.835093 10.155185 6.516811 8.972978 9.399405 10.929383 11.148853 7.663484 5.134986 4.283778 2.855165 2.460571 4.932514 3.783548 2.455341 1.397138 1.432327 0.000000 3.235533 2.141971 2.607841 1.113792 2.203571 2.975897 3.178325 2.166617 3.999652 4.763454 6.166441 6.831497 4.953439 6.276956 7.162862 8.256760 8.498815 8.987676 0.000000 4.204087 3.344868 3.268641 2.240579 1.104089 2.228666 3.398975 3.137482 4.509180 5.033852 6.402066 7.192263 5.564659 6.793708 7.249936 8.575664 8.592643 9.189869 2.413758 0.000000 3.240642 2.956885 3.203880 2.205488 1.106294 2.188496 2.805210 2.623313 4.298683 5.174270 6.421056 6.876172 4.945339 6.199878 7.490355 8.239473 8.723509 9.060009 3.064530 1.790962 0.000000 5.111327 3.356601 5.361422 3.416117 2.222581 1.103277 2.218069 4.574100 6.625611 7.450447 8.770402 9.307248 7.313194 8.616747 9.761696 10.686698 11.049161 11.474919 4.018680 2.735775 2.466985 0.000000 5.092744 2.788510 5.042927 2.831952 2.193917 1.105380 2.187056 4.326639 6.442361 7.187556 8.595676 9.271520 7.309908 8.661229 9.529260 10.694363 10.883747 11.418827 2.970028 2.483605 3.092490 1.792057 0.000000 3.712394 2.177148 5.012976 3.018716 2.839505 2.191082 1.113888 3.770927 6.175769 7.343630 8.575094 8.773448 6.442103 7.774545 9.802914 10.135693 10.999165 11.152665 3.964339 3.903562 2.791291 2.448653 3.086815 0.000000 4.702294 2.150756 5.725121 3.324584 3.385590 2.211157 1.105024 4.527629 7.047432 8.128798 9.460435 9.808788 7.500645 8.884981 10.619554 11.216481 11.892586 12.168221 3.862362 4.264074 3.872174 2.727890 2.443295 1.795632 0.000000 2.296068 1.029084 3.830013 2.089698 3.186571 3.278440 2.130290 2.478054 4.955546 6.204617 7.413938 7.558845 5.163071 6.522884 8.695000 8.930903 9.871260 9.979437 2.807001 4.152218 3.459681 4.145416 3.792779 2.403307 2.694007 0.000000 3.220323 3.924131 1.024108 2.492587 2.991651 4.429496 4.863948 2.049145 2.078301 2.537649 3.964431 4.791079 3.389120 4.523318 4.924066 6.195562 6.268299 6.815682 2.302474 2.769117 3.263518 5.205551 4.698182 5.289952 5.792476 4.258789 0.000000 4.912183 6.201696 2.642678 4.789811 5.101829 6.601722 7.134501 4.031210 2.174997 1.098741 2.180547 3.471681 3.461048 3.924105 2.730877 4.663018 4.121119 4.920278 4.531235 4.645340 5.154805 7.250461 6.850377 7.466426 8.089103 6.424303 2.304939 0.000000 2.204520 4.959298 2.732466 4.313065 5.113135 6.325394 5.947286 2.773787 2.185034 3.439197 3.952889 3.467930 1.091171 2.174755 5.388467 4.684121 6.205137 5.912526 4.838878 5.580761 4.704933 6.963892 7.038523 5.773404 6.894931 4.466827 3.739788 4.348939 0.000000 4.707391 7.449668 4.653135 6.691071 7.367481 8.693546 8.425178 5.148589 3.439750 3.921893 3.467950 2.183936 2.153836 1.096527 4.663253 2.740559 4.921636 4.131079 7.082719 7.649698 6.873893 9.262676 9.399737 8.200247 9.391601 6.956485 5.494746 5.020631 2.503113 0.000000 7.139790 8.689716 5.041526 7.289680 7.526507 9.038833 9.618557 6.426985 4.138130 2.739745 2.189498 3.475888 4.938247 4.662239 1.096851 3.937275 2.167221 3.452127 7.009746 6.985950 7.476674 9.609366 9.276848 9.893904 10.587667 8.851384 4.808608 2.503735 6.009220 5.618779 0.000000 7.006672 9.629376 6.339168 8.667683 9.222885 10.672094 10.620131 7.188594 4.927829 4.662057 3.475515 2.184870 4.131149 2.742239 3.937041 1.096620 3.450213 2.168870 8.885622 9.268951 8.758260 11.214388 11.301359 10.466348 11.622618 9.253250 6.937375 5.617745 4.846285 2.512875 5.033891 0.000000 8.883916 10.818804 7.091739 9.484999 9.769305 11.309339 11.778995 8.413371 5.906367 4.667909 3.455374 3.944119 6.206858 5.377129 2.164452 3.437644 1.095683 2.190188 9.303783 9.319351 9.574120 11.843372 11.641112 11.933271 12.781353 10.835678 7.073240 4.827238 7.283283 5.999942 2.498273 4.347836 0.000000 8.835811 11.213781 7.598296 10.051682 10.474553 12.003366 12.205792 8.720368 6.206087 5.379161 3.950480 3.455155 5.909976 4.675529 3.440665 2.167034 2.191283 1.095400 10.076544 10.269417 10.106427 12.532401 12.506959 12.179460 13.227497 11.006993 7.910780 5.997491 6.841888 4.841052 4.348212 2.504248 2.512773 0.000000 C15H16N2O 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 0 224.17329999999987 AuxInfo=1/0/N:18,17,6,16,15,5,14,13,7,10,12,11,9,4,8,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:34O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s1s3s4;s3;s9;s10;s11;s9;s12s13;s11;s12;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s2;s3;s10;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5142518 0.1565027 0.1456488 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= 9870 NPrTT= 50512 LenC2= 8430 LenP2D= 27389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.96D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -764.611841776183 -764.544065479255 0.067776296929 -764.806083656731 -0.262018177476 -764.846904082706 -0.040820425975 -764.927184743082 -0.080280660377 -764.930653795138 -0.003469052056 -764.931395942399 -0.000742147261 -764.931533306350 -0.000137363952 -764.931545338257 -0.000012031907 -764.931577028019 -0.000031689762 -764.931576503932 0.000000524087 -764.931577329912 -0.000000825980 -764.931577364877 -0.000000034965 -764.931577390612 -0.000000025735 -764.931577393211 -0.000000002599 -764.931577393290 -0.000000000079 -764.931577393284 0.000000000006 -764.931577393296 -0.000000000012 -764.931577393 18 7.610562277231e+02 -4.159658753941e+03 1.443630027776e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736147. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 7.48D+02 1.57D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 1.81D+02 2.30D+00. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 7.23D-01 9.14D-02. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 2.38D-04 1.27D-03. 70 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 4.70D-08 2.29D-05. 7 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 5.95D-12 2.85D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 1.53D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 487 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.720 16.479 170.889 -5.512 10.025 92.640 543.545 57.091 380.962 -19.024 36.496 150.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2122.900S Sat Sep 9 16:57:39 2017 -18.74855 -14.05215 -13.97215 -10.01082 -9.96205 -9.94216 -9.92262 -9.91767 -9.91628 -9.91330 -9.91004 -9.90995 -9.90980 -9.90887 -9.90852 -9.90805 -9.90541 -9.90067 -0.96071 -0.87311 -0.83271 -0.79588 -0.74793 -0.70715 -0.69577 -0.68754 -0.66542 -0.65446 -0.59253 -0.57718 -0.54632 -0.54340 -0.52814 -0.52146 -0.49517 -0.47117 -0.46320 -0.44854 -0.44359 -0.41162 -0.40687 -0.40077 -0.38946 -0.38477 -0.37503 -0.37023 -0.36527 -0.35993 -0.34979 -0.34343 -0.33518 -0.32901 -0.32108 -0.30894 -0.30556 -0.29891 -0.29532 -0.29407 -0.26764 -0.25206 -0.21486 -0.21317 -0.19080 -0.16356 -0.07518 -0.05325 -0.02172 -0.01046 0.03738 0.05416 0.08036 0.08603 0.09444 0.10291 0.10659 0.11050 0.11705 0.12700 0.12771 0.12894 0.13105 0.13582 0.14440 0.15610 0.16292 0.16926 0.17654 0.18181 0.18783 0.19676 0.20392 0.21051 0.21812 0.22543 0.23217 0.23527 0.24466 0.25586 0.25845 0.26207 0.26321 0.27175 0.28015 0.29051 0.29316 0.30073 0.30955 0.31932 0.32140 0.32966 0.33960 0.34815 0.35585 0.36018 0.36084 0.36577 0.37004 0.37684 0.38374 0.38984 0.39370 0.39739 0.40096 0.40399 0.40752 0.41000 0.41060 0.42224 0.42610 0.43237 0.43965 0.44305 0.45931 0.47136 0.48071 0.48675 0.50030 0.51479 0.52765 0.53974 0.55601 0.56514 0.58052 0.60192 0.61533 0.62407 0.64342 0.65240 0.65901 0.69242 0.69594 0.70875 0.74526 0.76323 0.76751 0.80337 0.80608 0.81260 0.84426 0.85709 0.89636 0.90889 0.91627 0.92152 0.94403 0.95860 0.96642 0.97501 0.99459 1.00600 1.01763 1.03069 1.03640 1.04258 1.07253 1.08319 1.09171 1.11035 1.14301 1.15511 1.17621 1.18099 1.21568 1.24137 1.26956 1.28937 1.32208 1.35239 1.39224 1.43247 1.44207 1.48676 1.55310 1.70337 22.26414 22.42919 22.46778 22.51929 22.55958 22.56669 22.58407 22.60484 22.63054 22.65758 22.67465 22.69051 22.74168 22.76204 22.78667 31.49832 31.53029 41.54557 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 34 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.256346 -0.331569 -0.441664 -0.247876 -0.440227 -0.433287 -0.394238 0.147827 0.518117 -0.677220 0.421524 0.385687 -0.376368 -0.423003 -0.420740 -0.410850 -0.241822 -0.245909 0.233768 0.218646 0.228350 0.225916 0.222774 0.196194 0.225315 0.299281 0.309396 0.227418 0.309146 0.238436 0.235649 0.241654 0.227516 0.228506 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C C C C C C C C C -0.256346 -0.032288 -0.132268 -0.014108 0.006768 0.015404 0.027270 0.147827 0.518117 -0.449802 0.421524 0.385687 -0.067222 -0.184567 -0.185091 -0.169196 -0.014306 -0.017403 0.00000 -2.18814565e-01 -1.24361560e+00 3.49220366e-01 3.18719760e+02 1.64790236e+01 1.70888794e+02 -5.51196509e+00 1.00254617e+01 9.26399180e+01 -13.6326 -5.8059 -0.0008 -0.0008 -0.0005 1.6926 14.4446 32.3546 45.5171 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 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|A|A|A 13.2944 32.0891 45.4957 62.7672 97.0383 130.7707 183.9857 188.9555 222.4562 229.7320 279.4762 312.7352 323.9718 400.9068 405.0681 476.1807 505.5581 512.8968 533.3119 538.2642 561.3140 621.9230 634.8146 646.4564 669.7889 709.4025 716.3732 758.2172 759.7661 782.0202 803.0734 838.2958 860.4258 869.7648 870.8728 886.1415 902.9020 905.1159 924.9470 942.1665 960.7809 976.1656 987.9618 994.2805 1000.8590 1022.9223 1061.7345 1100.2856 1121.6890 1129.8812 1147.5709 1159.9293 1165.3787 1172.4037 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