Gaussian 09 GINC-KIMIK2064 CBGUSER 000052621 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.17389999999995 0 1 AuxInfo=1/0/N:11,17,15,16,13,14,5,8,9,10,6,7,12,3,4,2,1/E:(3,4)(5,6)(8,9)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,13.3/rA:39NNCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s1s4;s2s3;s2s4;s1;s2;s10;s12;s12;s13;s14;s15s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22008.inp" -scrdir="/scratch/" chk=000052621.chk nprocshared=4 mem=3GB #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 000052621 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R37 R38 R39 R40 R41 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 6 7 10 8 9 11 5 6 8 18 5 7 9 19 20 21 22 23 24 25 26 27 28 29 12 30 31 32 33 34 13 14 15 35 16 36 17 37 17 38 39 1.4701 1.4703 1.4604 1.4702 1.4702 1.4603 1.5285 1.5458 1.5458 1.097 1.5285 1.5459 1.5457 1.097 1.0967 1.0967 1.0982 1.0942 1.097 1.0985 1.0971 1.0986 1.0985 1.0971 1.5056 1.0989 1.0984 1.0957 1.0956 1.0958 1.3878 1.3881 1.3949 1.0862 1.3948 1.0864 1.3949 1.0861 1.3949 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 6 7 8 8 9 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 20 1 1 1 3 3 22 1 1 1 4 4 24 2 2 2 3 3 26 2 2 2 4 4 28 1 1 1 12 12 30 2 2 2 32 32 33 10 10 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 10 10 9 11 11 6 8 18 8 18 18 7 9 19 9 19 19 4 20 21 20 21 21 3 22 23 22 23 23 4 24 25 24 25 25 3 26 27 26 27 27 4 28 29 28 29 29 12 30 31 30 31 31 32 33 34 33 34 34 13 14 14 15 35 35 16 36 36 17 37 37 17 38 38 16 39 39 112.3653 111.1832 111.1656 112.3664 111.1785 111.1782 108.924 108.927 109.0622 113.02 108.449 108.3934 108.9281 108.9239 109.098 113.0161 108.404 108.4073 107.0158 110.7034 110.6941 110.7083 110.6983 107.0616 112.9953 110.5507 111.1615 108.5088 105.3358 108.0392 112.9968 109.4083 110.1092 108.5267 108.5829 107.029 113.0043 109.3639 110.0869 108.6206 108.5838 106.9925 113.0026 110.0967 109.3697 108.5987 108.5786 107.006 111.8707 111.3433 109.8992 109.6579 108.2991 105.5336 110.5716 110.5732 112.1565 106.65 108.3498 108.3459 119.5043 119.4927 121.003 119.4973 121.3873 119.1095 119.497 121.1151 119.3878 120.0041 120.0009 119.9947 120.0 120.0061 119.994 119.9986 119.9962 120.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 6 6 6 8 8 8 18 18 18 5 5 5 8 8 8 18 18 18 5 5 5 6 6 6 18 18 18 7 7 7 9 9 9 19 19 19 5 5 5 9 9 9 19 19 19 5 5 5 7 7 7 19 19 19 1 1 30 30 31 31 10 10 14 14 10 10 13 13 12 12 35 35 12 12 36 36 13 13 37 37 14 14 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 22 23 3 22 23 4 24 25 4 24 25 12 30 31 12 30 31 3 26 27 3 26 27 4 28 29 4 28 29 32 33 34 32 33 34 4 20 21 4 20 21 4 20 21 1 22 23 1 22 23 1 22 23 2 26 27 2 26 27 2 26 27 3 20 21 3 20 21 3 20 21 1 24 25 1 24 25 1 24 25 2 28 29 2 28 29 2 28 29 13 14 13 14 13 14 15 35 15 35 16 36 16 36 17 37 17 37 17 38 17 38 16 39 16 39 15 39 15 39 51.3812 -70.4478 169.5688 176.7043 54.8752 -65.1082 -51.3624 -172.3934 70.242 -176.6951 62.2739 -55.0907 59.9999 -63.0955 -179.6613 -174.0093 62.8953 -53.6705 -51.3443 -172.4687 70.2505 -176.6811 62.1945 -55.0864 51.3582 -70.2616 172.432 176.6952 55.0754 -62.231 -58.0679 -175.9566 62.9897 175.9341 58.0453 -63.0083 61.8471 -177.4232 -58.8649 -61.8352 58.8944 177.4527 -179.9615 -59.2318 59.3265 -57.4125 65.5579 -178.9477 63.8015 -173.2281 -57.7337 -175.9893 -53.0189 62.4755 57.3746 178.9192 -65.0636 -63.8377 57.7069 173.7241 175.9213 -62.5341 53.4831 -61.8297 177.4437 58.8796 61.8484 -58.8782 -177.4422 -179.9899 59.2835 -59.2805 57.3754 178.9051 -65.0856 -63.8349 57.6949 173.7042 175.9717 -62.4986 53.5107 -57.3989 65.0614 -178.9201 63.8137 -173.726 -57.7075 -175.9947 -53.5344 62.4841 -90.0146 90.0011 34.0305 -145.9538 148.7173 -31.2669 -179.9897 -0.8834 -0.0056 179.1007 -179.9966 -0.1611 0.0194 179.8548 -0.0096 179.8073 -179.1364 0.6805 -0.0179 179.9578 -179.8562 0.1195 0.0109 179.968 -179.806 0.1511 0.0029 -179.9541 -179.9728 0.0701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9983 LenP2D= 32855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.73D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00444 0.00611 0.00752 0.00880 0.00894 0.01165 0.01245 0.01319 0.01462 0.01833 0.02155 0.02159 0.02160 0.02172 0.02190 0.02213 0.02278 0.02642 0.02975 0.03509 0.03583 0.04203 0.04424 0.04544 0.04809 0.04819 0.04909 0.05263 0.05433 0.05556 0.05596 0.05684 0.06443 0.06744 0.06767 0.06911 0.07103 0.07370 0.07515 0.08247 0.08694 0.09267 0.09369 0.09438 0.09520 0.09710 0.10156 0.10231 0.10732 0.13982 0.14691 0.15797 0.15938 0.15958 0.15999 0.16004 0.16008 0.16036 0.16082 0.16183 0.16694 0.17362 0.18880 0.19436 0.21983 0.22007 0.23098 0.25316 0.26024 0.26207 0.26833 0.27350 0.27698 0.27958 0.28490 0.29454 0.32504 0.33534 0.33823 0.33852 0.33865 0.33887 0.33978 0.34002 0.34010 0.34013 0.34017 0.34036 0.34077 0.34099 0.34141 0.34169 0.34236 0.34388 0.34750 0.35009 0.35245 0.35271 0.35275 0.35297 0.35401 0.35823 0.36501 0.40508 0.42411 0.42964 0.46521 0.46845 0.47702 0.50931 RFO step: Lambda=-2.87856481D-07. 1 2 3 0.00197405 0.00000292 0.00000000 0.00000179 0.00000125 0.00000125 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 R37 R38 R39 R40 R41 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.78365 2.77906 2.77287 2.79571 2.79748 2.78086 2.92172 2.92768 2.92754 2.09459 2.92241 2.92794 2.92919 2.09488 2.09329 2.09343 2.12668 2.09075 2.09415 2.12754 2.09403 2.12820 2.12811 2.09403 2.89328 2.12101 2.09675 2.08912 2.08895 2.12140 2.67609 2.68032 2.67248 2.07503 2.66971 2.07572 2.67236 2.07180 2.67513 2.07241 2.07159 2.01493 1.99483 2.01662 1.99338 1.95859 1.95655 1.90181 1.90001 1.92065 2.00104 1.87030 1.86907 1.90065 1.90025 1.92036 2.00329 1.87041 1.86785 1.86126 1.93241 1.93136 1.93065 1.93041 1.87849 1.96802 1.94347 1.88872 1.87831 1.91910 1.86353 1.95891 1.88869 1.96105 1.91795 1.87039 1.86454 1.97686 1.88511 1.94108 1.92104 1.87218 1.86460 1.98427 1.93801 1.88358 1.86927 1.92044 1.86495 1.96825 1.97016 1.87376 1.90241 1.89321 1.85067 1.91658 1.91778 1.97814 1.88643 1.88062 1.88167 2.10747 2.09512 2.07988 2.10518 2.08743 2.09057 2.09847 2.05668 2.12793 2.09501 2.09332 2.09484 2.10140 2.09082 2.09096 2.08637 2.09716 2.09964 0.84366 -1.26983 2.97036 -3.03753 1.13216 -0.91084 -0.85249 -2.97189 1.25693 3.03803 0.91864 -1.13574 1.24681 -0.91888 -2.95204 -2.63512 1.48237 -0.55078 -0.83354 -2.96591 1.27652 -3.08501 1.06580 -0.97495 0.82650 -1.28278 2.96186 3.07899 0.96972 -1.06882 -0.96052 -3.03326 1.14360 3.05211 0.97937 -1.12695 1.09107 -3.09076 -1.00940 -1.10272 0.99863 3.08000 3.13703 -1.04480 1.03657 -0.96162 1.18858 -3.07106 1.17233 -2.96066 -0.93712 -3.03928 -0.88909 1.13446 0.98177 3.09399 -1.16679 -1.15314 0.95907 2.98148 3.05778 -1.11319 0.90922 -1.10424 3.07647 0.99684 1.09177 -1.01071 -3.09034 3.13370 1.03122 -1.04841 0.98374 3.08628 -1.17715 -1.15120 0.95134 2.97109 3.06049 -1.12016 0.89960 -0.96389 1.18351 -3.07878 1.17127 -2.96452 -0.94362 -3.03899 -0.89159 1.12930 -2.66226 0.52024 -0.45971 2.72278 1.54789 -1.55280 -3.08968 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-0.00063 -0.00068 -0.00057 -0.00048 0.00298 0.00359 0.00296 0.00357 0.00276 0.00337 0.00044 0.00042 -0.00015 -0.00018 -0.00041 -0.00080 0.00019 -0.00020 0.00015 0.00024 0.00017 0.00027 -0.00022 0.00000 0.00019 0.00041 -0.00018 -0.00009 -0.00028 -0.00018 0.00022 0.00013 -0.00001 -0.00010 2.78299 2.77866 2.77299 2.79589 2.79743 2.78096 2.92179 2.92760 2.92758 2.09461 2.92249 2.92807 2.92901 2.09489 2.09328 2.09345 2.12682 2.09080 2.09420 2.12762 2.09403 2.12809 2.12810 2.09402 2.89309 2.12092 2.09670 2.08911 2.08896 2.12135 2.67622 2.68030 2.67239 2.07507 2.66973 2.07582 2.67238 2.07181 2.67512 2.07243 2.07158 2.01620 1.99594 2.01737 1.99337 1.95850 1.95666 1.90155 1.90016 1.92038 2.00122 1.87051 1.86905 1.90077 1.90013 1.92013 2.00329 1.87042 1.86807 1.86140 1.93243 1.93118 1.93050 1.93049 1.87859 1.96780 1.94399 1.88865 1.87827 1.91919 1.86325 1.95921 1.88874 1.96132 1.91772 1.87024 1.86428 1.97700 1.88486 1.94091 1.92108 1.87236 1.86466 1.98397 1.93816 1.88344 1.86942 1.92068 1.86485 1.96885 1.96990 1.87371 1.90226 1.89309 1.85061 1.91649 1.91767 1.97818 1.88656 1.88065 1.88168 2.10736 2.09536 2.07973 2.10531 2.08732 2.09056 2.09850 2.05655 2.12803 2.09500 2.09324 2.09492 2.10148 2.09077 2.09093 2.08629 2.09727 2.09961 0.84255 -1.27112 2.96917 -3.03456 1.13497 -0.90793 -0.85039 -2.96970 1.25924 3.03583 0.91651 -1.13772 1.24554 -0.92022 -2.95313 -2.63207 1.48535 -0.54755 -0.83347 -2.96580 1.27681 -3.08502 1.06584 -0.97474 0.82725 -1.28212 2.96264 3.07972 0.97035 -1.06808 -0.96101 -3.03379 1.14311 3.05161 0.97883 -1.12746 1.09186 -3.09006 -1.00869 -1.10208 0.99918 3.08056 3.13777 -1.04415 1.03723 -0.96162 1.18905 -3.07090 1.17244 -2.96007 -0.93684 -3.03895 -0.88827 1.13496 0.98092 3.09293 -1.16765 -1.15389 0.95812 2.98072 3.05666 -1.11451 0.90809 -1.10396 3.07672 0.99703 1.09204 -1.01046 -3.09016 3.13403 1.03153 -1.04817 0.98167 3.08430 -1.17965 -1.15321 0.94942 2.96866 3.05821 -1.12234 0.89689 -0.96479 1.18272 -3.07948 1.17043 -2.96525 -0.94426 -3.03967 -0.89216 1.12882 -2.65928 0.52383 -0.45676 2.72635 1.55064 -1.54944 -3.08924 0.05379 0.01121 -3.12895 3.09247 -0.06514 -0.00827 3.11731 -0.00606 3.14123 3.13410 -0.00180 0.00021 -3.14116 -3.12469 0.01712 -0.00211 -3.13826 3.13378 -0.00237 0.00502 3.14116 -3.13679 -0.00065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000022 0.009432 0.001975 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.687708e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 6 7 10 8 9 11 5 6 8 18 5 7 9 19 20 21 22 23 24 25 26 27 28 29 12 30 31 32 33 34 13 14 15 35 16 36 17 37 17 38 39 1.473 1.4706 1.4673 1.4794 1.4804 1.4716 1.5461 1.5493 1.5492 1.1084 1.5465 1.5494 1.5501 1.1086 1.1077 1.1078 1.1254 1.1064 1.1082 1.1258 1.1081 1.1262 1.1261 1.1081 1.5311 1.1224 1.1096 1.1055 1.1054 1.1226 1.4161 1.4184 1.4142 1.0981 1.4127 1.0984 1.4142 1.0964 1.4156 1.0967 1.0962 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 6 7 8 8 9 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 20 1 1 1 3 3 22 1 1 1 4 4 24 2 2 2 3 3 26 2 2 2 4 4 28 1 1 1 12 12 30 2 2 2 32 32 33 10 10 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 10 10 9 11 11 6 8 18 8 18 18 7 9 19 9 19 19 4 20 21 20 21 21 3 22 23 22 23 23 4 24 25 24 25 25 3 26 27 26 27 27 4 28 29 28 29 29 12 30 31 30 31 31 32 33 34 33 34 34 13 14 14 15 35 35 16 36 36 17 37 37 17 38 38 16 39 39 115.4471 114.2952 115.544 114.2123 112.2189 112.1019 108.9656 108.8628 110.0454 114.651 107.1602 107.0899 108.8992 108.8764 110.0286 114.7803 107.1667 107.0201 106.6426 110.7188 110.659 110.6181 110.6042 107.6298 112.7592 111.3527 108.2158 107.6192 109.9563 106.7726 112.2375 108.214 112.3597 109.8907 107.1657 106.8304 113.2656 108.0091 111.2155 110.0677 107.2678 106.8336 113.6902 111.0397 107.921 107.1011 110.0329 106.8536 112.7725 112.8821 107.3587 108.9999 108.4728 106.0354 109.8122 109.8808 113.3388 108.0843 107.7518 107.8119 120.749 120.0416 119.1686 120.6182 119.6007 119.7811 120.2332 117.8388 121.9216 120.0351 119.9386 120.0256 120.4015 119.7952 119.8033 119.5403 120.1587 120.3003 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 6 6 6 8 8 8 18 18 18 5 5 5 8 8 8 18 18 18 5 5 5 6 6 6 18 18 18 7 7 7 9 9 9 19 19 19 5 5 5 9 9 9 19 19 19 5 5 5 7 7 7 19 19 19 1 1 30 30 31 31 10 10 14 14 10 10 13 13 12 12 35 35 12 12 36 36 13 13 37 37 14 14 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 22 23 3 22 23 4 24 25 4 24 25 12 30 31 12 30 31 3 26 27 3 26 27 4 28 29 4 28 29 32 33 34 32 33 34 4 20 21 4 20 21 4 20 21 1 22 23 1 22 23 1 22 23 2 26 27 2 26 27 2 26 27 3 20 21 3 20 21 3 20 21 1 24 25 1 24 25 1 24 25 2 28 29 2 28 29 2 28 29 13 14 13 14 13 14 15 35 15 35 16 36 16 36 17 37 17 37 17 38 17 38 16 39 16 39 15 39 15 48.3382 -72.7561 170.189 -174.0378 64.8678 -52.1871 -48.8443 -170.2765 72.0166 174.0661 52.6339 -65.073 71.437 -52.6482 -169.1393 -150.9813 84.9336 -31.5576 -47.7583 -169.9342 73.1393 -176.7581 61.066 -55.8605 47.3547 -73.498 169.7022 176.4133 55.5606 -61.2392 -55.0338 -173.7932 65.5234 174.8731 56.1137 -64.5697 62.5137 -177.0878 -57.8341 -63.1814 57.2172 176.4708 179.7387 -59.8627 59.3909 -55.0965 68.1006 -175.9589 67.1693 -169.6335 -53.6931 -174.1381 -50.9409 64.9996 56.2514 177.2724 -66.8519 -66.0701 54.9508 170.8265 175.1977 -63.7814 52.0943 -63.268 176.2688 57.115 62.5535 -57.9096 -177.0634 179.5476 59.0844 -60.0693 56.3642 176.8307 -67.4459 -65.959 54.5075 170.2309 175.3533 -64.1802 51.5432 -55.2266 67.8103 -176.401 67.1089 -169.8542 -54.0656 -174.1212 -51.0843 64.7043 -152.536 29.8075 -26.3397 156.0039 88.6874 -88.9691 -177.0259 3.0578 0.6508 -179.2655 177.2088 -3.6863 -0.4846 178.6202 -0.3557 179.9651 179.5605 -0.1188 0.0251 -179.9753 -179.0424 0.9573 -0.1107 -179.8041 179.5683 -0.1252 0.2749 179.968 -179.7247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:11,17,15,16,13,14,5,8,9,10,6,7,12,3,4,2,1/E:(3,4)(5,6)(8,9)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,13.3/rA:39NNCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s1s4;s2s3;s2s4;s1;s2;s10;s12;s12;s13;s14;s15s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.877552 0.000000 2.515159 2.515448 0.000000 2.515480 2.515301 2.457614 0.000000 2.942188 2.942182 1.528481 1.528486 0.000000 1.470100 3.095564 1.545758 2.897150 2.501621 0.000000 1.470294 3.095182 2.897120 1.545922 2.501822 2.442926 0.000000 3.094961 1.470206 1.545841 2.897118 2.501737 2.578338 3.551724 0.000000 3.095385 1.470248 2.897109 1.545655 2.501539 3.551987 2.578263 2.442991 0.000000 1.460375 4.206669 3.810039 3.810168 4.262830 2.417738 2.417645 4.448387 4.448682 0.000000 4.206640 1.460278 3.810126 3.809969 4.262666 4.448891 4.448470 2.417678 2.417708 5.408552 0.000000 2.457191 4.713302 4.354440 4.972225 5.215765 2.903638 3.762484 4.787730 5.352785 1.505634 5.716017 0.000000 3.281235 5.489570 4.567888 5.698597 5.586681 3.113455 4.607698 5.200389 6.211716 2.500234 6.531031 1.387827 0.000000 3.281162 4.930546 5.196724 5.670071 6.108311 3.927992 4.531955 5.249753 5.716327 2.500316 5.631068 1.388096 2.416077 0.000000 4.509671 6.346308 5.562155 6.919702 6.747826 4.247656 5.906227 5.991818 7.262815 3.782003 7.195606 2.403768 1.394876 2.789731 0.000000 4.509541 5.869282 6.088988 6.896112 7.185504 4.876151 5.847264 6.034506 6.843791 3.782075 6.389747 2.403969 2.789841 1.394846 2.416012 0.000000 5.012172 6.513960 6.248367 7.444680 7.466119 5.008387 6.431440 6.370775 7.541495 4.281391 7.131854 2.775756 2.416069 2.415980 1.394902 1.394888 0.000000 3.436722 3.436445 1.097006 3.419050 2.152885 2.160101 3.884659 2.159450 3.884138 4.572527 4.571791 4.939403 4.856999 5.855612 5.725218 6.593434 6.535965 0.000000 3.436636 3.436500 3.419334 1.097014 2.153354 3.884476 2.159665 3.884600 2.159475 4.572010 4.571900 5.864705 6.613529 6.573534 7.886134 7.852521 8.435203 4.267328 0.000000 3.967788 3.266187 2.173542 2.173607 1.096713 3.468714 3.468956 2.735976 2.735745 5.333009 4.347403 6.235840 6.578851 7.063073 7.675432 8.094146 8.368305 2.492482 2.493439 0.000000 3.265957 3.967654 2.173380 2.173437 1.096654 2.735458 2.735826 3.468708 3.468536 4.347356 5.332750 5.382203 5.604314 6.448473 6.833039 7.540754 7.708266 2.492918 2.493239 1.763853 0.000000 2.121486 4.108380 2.161754 3.362924 2.764327 1.098199 2.793368 3.506526 4.346523 2.642073 5.499444 3.215295 3.120183 4.461199 4.335865 5.381953 5.330522 2.426540 4.172262 3.749920 2.544540 0.000000 2.125981 3.397409 2.116893 3.852834 3.418739 1.094181 3.390790 2.736167 4.217691 2.729702 4.544057 2.603122 2.565427 3.503070 3.451035 4.195050 4.173463 2.438015 4.892366 4.262613 3.723613 1.774114 0.000000 2.106468 3.429622 3.868848 2.161273 3.448667 3.382273 1.097031 4.242998 2.787169 2.682112 4.578573 4.038545 5.106809 4.552666 6.362173 5.926562 6.708192 4.906022 2.487346 4.301715 3.743288 3.796709 4.203682 0.000000 2.116346 4.106619 3.357303 2.163052 2.761671 2.785580 1.098459 4.342525 3.507707 2.636781 5.498378 4.076427 4.734565 5.050161 6.109217 6.356889 6.805857 4.166165 2.430343 3.748539 2.541303 2.691385 3.804441 1.765190 0.000000 3.430486 2.105889 2.162476 3.869361 3.449434 2.788830 4.243845 1.097107 3.382129 4.579669 2.680929 4.561846 4.841341 4.893703 5.407575 5.454278 5.691780 2.488794 4.906392 3.743885 4.302548 3.750303 2.494678 4.903395 5.032469 0.000000 4.106450 2.116081 2.163081 3.357110 2.761454 3.507914 4.342453 1.098578 2.785431 5.498381 2.636552 5.875913 6.222265 6.336341 6.974923 7.076656 7.370878 2.429994 4.165851 2.541213 3.748287 4.302835 3.696579 5.031292 5.071851 1.764931 0.000000 4.106808 2.116181 3.357198 2.163054 2.761404 4.342668 3.507955 2.785633 1.098500 5.498622 2.636622 6.388795 7.168492 6.765040 8.194178 7.843498 8.497682 4.165235 2.430564 2.541145 3.748231 5.075134 4.997555 3.751995 4.304535 3.788444 2.682122 0.000000 3.430605 2.105974 3.869138 2.161745 3.448902 4.243833 2.788029 3.382104 1.097075 4.579579 2.681329 5.534579 6.574585 5.719975 7.624075 6.900570 7.766769 4.905859 2.487858 3.743482 4.301936 5.037129 4.887518 2.547135 3.752614 4.189579 3.788379 1.764997 0.000000 2.123297 5.000615 4.133515 4.132401 4.414373 2.715942 2.714139 5.073554 5.072767 1.098887 6.303509 2.141883 2.646787 3.339094 4.011132 4.498176 4.764832 4.757059 4.754621 5.511076 4.219732 2.472904 3.159232 3.106648 2.464599 5.274269 6.061868 6.061134 5.272352 0.000000 2.105048 4.530543 4.615084 4.094346 4.874007 3.372350 2.619649 5.078533 4.613593 1.098433 5.608791 2.124153 3.334778 2.610361 4.487174 3.978506 4.742268 5.485510 4.712593 5.912330 5.008765 3.656961 3.725389 2.412696 2.894200 5.272984 6.115801 5.696954 4.480068 1.749461 0.000000 4.518831 2.111227 4.127992 4.621415 4.902675 4.625765 5.068126 2.662971 3.374124 5.586024 1.095663 5.599713 6.317691 5.371393 6.782973 5.911421 6.597259 4.758431 5.490111 5.048957 5.939291 5.710861 4.456016 5.246823 6.109876 2.456981 2.956091 3.667707 3.660810 6.534764 5.854759 0.000000 4.519152 2.111222 4.621560 4.127648 4.902495 5.068743 4.625309 3.374083 2.662825 5.586366 1.095631 5.956632 6.943962 5.704016 7.624386 6.515086 7.432675 5.490021 4.758084 5.048690 5.939125 6.112277 5.221918 4.490782 5.711075 3.660578 3.667502 2.955762 2.457288 6.534467 5.571239 1.757497 0.000000 5.007942 2.130803 4.144913 4.144930 4.428318 5.082671 5.082476 2.725495 2.725663 6.309189 1.095849 6.683895 7.416586 6.684025 8.091368 7.425472 8.095389 4.767301 4.767887 4.235173 5.524969 6.072304 5.237064 5.279413 6.071789 3.112755 2.478115 2.478409 3.113488 7.130541 6.554750 1.776894 1.776824 0.000000 3.374962 5.736439 4.353217 5.572637 5.262895 2.923882 4.536495 5.274899 6.313290 2.722215 6.917332 2.162469 1.086241 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0.000000 4.174666 2.157941 3.427861 2.167372 2.789592 4.419555 3.538708 2.885611 1.126146 5.538023 2.699694 6.262629 7.669462 5.814537 8.542401 6.922005 8.220033 4.253509 2.390363 2.556075 3.773945 5.171990 5.113219 3.793113 4.312009 3.886350 2.839455 0.000000 3.469040 2.104498 3.892057 2.192574 3.488646 4.275467 2.827613 3.409865 1.108111 4.550172 2.688486 5.231050 6.631717 4.799632 7.497182 5.935555 7.202451 4.944191 2.519032 3.785754 4.353080 5.124222 4.897342 2.592915 3.796206 4.186129 3.886845 1.794356 0.000000 2.166475 5.125168 4.220714 4.397507 4.648470 2.736143 3.004743 5.126818 5.262778 1.122389 6.400097 2.173206 2.675724 3.436370 4.077035 4.608466 4.869780 4.815090 5.093360 5.753032 4.499807 2.607456 2.944837 3.356395 2.949768 5.238190 6.156747 6.289125 5.456236 0.000000 2.087028 4.598395 4.603098 4.007407 4.821000 3.390890 2.530708 5.113982 4.570460 1.109552 5.704526 2.156797 3.053635 3.048053 4.307146 4.300430 4.814712 5.486015 4.605397 5.866695 4.943420 3.728011 3.698536 2.264221 2.859999 5.328356 6.172609 5.665993 4.413688 1.782939 0.000000 4.657932 2.119073 4.139674 4.652592 4.917695 4.690186 5.165811 2.666876 3.402992 5.595820 1.105516 5.333227 6.557800 4.170173 6.829578 4.581512 5.970502 4.755209 5.515423 5.037264 5.968969 5.791136 4.537943 5.337451 6.236403 2.430898 2.984508 3.738220 3.665257 6.558455 5.983787 0.000000 4.642807 2.119869 4.645945 4.149462 4.923164 5.135163 4.706500 3.403005 2.674597 5.581561 1.105426 5.608171 6.936926 4.594387 7.382373 5.239802 6.647056 5.514067 4.764880 5.047692 5.973823 6.212237 5.285912 4.568767 5.806425 3.661072 3.747572 2.991401 2.438337 6.627932 5.648333 1.789646 0.000000 5.173396 2.175925 4.226190 4.221097 4.494507 5.201937 5.211214 2.810283 2.801196 6.378817 1.122596 6.504364 7.843214 5.549880 8.324998 6.208564 7.605498 4.841926 4.824420 4.267161 5.602095 6.205201 5.391151 5.408299 6.206270 3.181465 2.594061 2.576971 3.169629 7.292273 6.667710 1.799768 1.800384 0.000000 4.110446 6.628385 6.040874 6.581293 6.828023 4.515570 5.223849 6.637764 7.121799 2.765634 7.625177 2.178838 1.098058 3.439707 2.179069 3.918006 3.443217 6.504020 7.371675 7.898248 6.798135 4.528072 4.115783 5.341159 5.352785 6.369530 7.730411 8.208990 7.192081 2.446153 3.175980 7.475155 7.777991 8.646796 0.000000 2.509485 2.804074 3.749689 4.151023 4.666954 3.090650 3.585866 3.321076 3.754536 2.721916 3.405154 2.161799 3.427268 1.098422 3.925751 2.200782 3.461219 4.570535 5.142018 5.433281 5.345164 4.101308 2.767101 3.636297 4.550334 3.042237 4.391938 4.772434 3.793761 3.742959 3.139435 3.227082 3.539913 4.492223 4.329511 0.000000 5.889485 7.707886 7.505350 8.366179 8.584072 6.141219 7.179445 7.713306 8.541982 4.740188 8.349493 3.449631 2.179355 3.924144 1.096351 3.440241 2.180232 7.879936 9.277858 9.564887 8.754089 6.389908 5.382392 7.225206 7.549841 7.123429 8.778075 9.614370 8.565256 4.770261 5.140892 7.892489 8.471125 9.409192 2.506768 5.021996 0.000000 4.923553 4.833646 5.836108 6.641930 7.005844 5.200421 6.109545 5.150019 6.036759 4.730566 4.805703 3.446563 3.916638 2.176757 3.438808 1.096673 2.179426 6.392366 7.644157 7.672184 7.700856 6.114760 4.449537 6.089636 7.024708 4.407925 6.053522 6.923396 6.008668 5.567311 5.133289 4.086668 4.867985 5.820391 5.014665 2.538610 4.346906 0.000000 6.200874 7.014288 7.430822 8.397208 8.662752 6.413839 7.528341 7.127931 8.119350 5.469628 7.228025 3.939550 3.444111 3.448051 2.181569 2.184408 1.096239 7.840962 9.394693 9.479467 9.128077 7.027512 5.520614 7.522450 8.214513 6.343167 8.098447 9.100264 8.102042 5.946087 5.885999 6.537589 7.308130 8.255251 4.349253 4.372057 2.513498 2.513785 0.000000 0.8585801 0.3029884 0.2600863 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= 211 212 212 213 213 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9973 LenP2D= 32906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.88D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 212 213 213 213 213 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -692.979802146763 -693.093540784847 -0.113738638084 -693.274807316696 -0.181266531850 -693.284619364541 -0.009812047844 -693.290462018435 -0.005842653895 -693.290901850815 -0.000439832379 -693.290945704726 -0.000043853911 -693.290950678431 -0.000004973705 -693.290812524245 0.000138154186 -693.290813057214 -0.000000532969 -693.290812974497 0.000000082718 -693.290813132344 -0.000000157847 -693.290813137637 -0.000000005293 -693.290813137850 -0.000000000212 -693.290813137888 -0.000000000038 -693.290813137876 0.000000000012 -693.290813138 16 6.905999095717e+02 -4.128897604207e+03 1.486117862164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.51000974e-01 2.17341801e-01 1.76597664e-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 35 36 37 38 39 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 1 1 1 1 1 1 -0.003262432 -0.003218834 0.002150001 0.002757119 -0.000290510 -0.001774929 -0.001947258 -0.000603304 -0.007448105 0.004583018 -0.003579183 0.000611717 -0.002740306 0.001279759 0.001825594 -0.012632387 -0.016071092 0.006152360 -0.006940767 -0.011172812 0.000084914 0.010515538 0.007382210 -0.003170431 0.009842335 0.006953903 -0.004085851 0.004791624 -0.005584721 -0.007134834 0.009429026 0.000189615 -0.004622527 -0.019182138 0.015115914 -0.012682897 0.009441526 0.005778530 0.010662016 0.003774986 -0.011702386 -0.006681424 0.005833916 0.004388687 0.010794105 0.004005697 -0.010894411 -0.005341093 0.010411026 -0.006343663 0.005812200 0.002815407 -0.000292314 0.007050392 -0.004147016 0.002213332 -0.005978923 -0.006654833 -0.001875350 0.002597852 0.001388032 0.007225365 0.000737187 0.002709536 0.015535168 0.005596711 0.009258071 -0.001604982 -0.002463532 0.003047336 -0.002339591 -0.006709152 -0.001446025 0.016951742 0.000214996 0.004912612 -0.005624496 0.000974219 -0.013602333 -0.001524259 0.010610110 -0.016708247 -0.000263859 0.004486276 0.001197140 -0.004283474 -0.006208388 0.001944249 0.016360016 0.004124230 -0.004527673 -0.002182027 -0.005776299 0.004367881 -0.002438580 0.004335402 -0.001202196 -0.000403021 -0.006611623 -0.014835757 -0.005845506 0.006404236 -0.003863895 0.005882701 0.000741702 -0.004962672 -0.000339217 -0.004726901 0.003315477 0.002231873 0.005742471 0.002740234 -0.005715444 -0.002937477 0.005574149 -0.003295778 0.002645695 0.019182138 0.006959489 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -693.308394233926 -693.308471534487 -0.000077300561 -693.308471196568 0.000000337920 -693.308345445654 0.000125750914 -693.308345802524 -0.000000356870 -693.308345794068 0.000000008456 -693.308345924871 -0.000000130803 -693.308345930870 -0.000000005999 -693.308345931407 -0.000000000537 -693.308345931439 -0.000000000031 -693.308345931444 -0.000000000005 -693.308345931 11 6.896050961406e+02 -4.114915902037e+03 1.479723048917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 V V V -13.976570 -13.972341 -9.914945 -9.911756 -9.910864 -9.909871 -9.906942 -9.903468 -9.899462 -9.898810 -9.898130 -9.894953 -9.893349 -9.892376 -9.892226 -9.888017 -9.882296 -0.841793 -0.823574 -0.761618 -0.727415 -0.697931 -0.676550 -0.658643 -0.622423 -0.619614 -0.608596 -0.556236 -0.539730 -0.533646 -0.526366 -0.503760 -0.459666 -0.444833 -0.430166 -0.415905 -0.414459 -0.403778 -0.393966 -0.389100 -0.382691 -0.379402 -0.370328 -0.364243 -0.356860 -0.350241 -0.345263 -0.344207 -0.334216 -0.319956 -0.314645 -0.304866 -0.299561 -0.289752 -0.284690 -0.283407 -0.270654 -0.259613 -0.258004 -0.212279 -0.205198 -0.160905 -0.132452 -0.025063 -0.024174 0.071876 0.087166 0.092485 0.103176 0.105886 0.108258 0.110504 0.115042 0.124596 0.127013 0.131925 0.135742 0.137055 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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 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.15925 0.83104 0.81995 0.72405 0.89730 1.23774 0.91637 0.05864 0.39974 0.03632 1.15936 0.83092 0.82992 0.73566 1.18478 0.91216 0.92319 0.34465 0.06092 0.06599 1.17432 0.81408 0.72065 0.59218 0.85885 0.85344 0.90614 0.02275 0.01251 0.14872 1.17432 0.81407 0.72042 0.59474 0.88159 0.86008 0.87564 0.07275 0.02333 0.08489 1.17429 0.81419 0.72079 0.63572 0.88952 0.90886 0.86163 0.17303 0.23314 0.06701 1.17433 0.81419 0.72856 0.65014 0.91242 0.91957 0.79907 0.11904 0.20227 0.06978 1.17434 0.81420 0.73037 0.64060 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0.51104 0.31403 0.51086 0.31690 0.51652 0.27260 0.51136 0.29871 0.51227 0.27066 0.51328 0.26662 0.51329 0.26491 0.50815 0.30767 0.51660 0.25457 0.50572 0.18169 0.51675 0.26260 0.51692 0.26197 0.51649 0.26045 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 35 36 37 38 39 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 H H H H H H -0.080407 -0.047554 -0.103625 -0.101843 -0.478186 -0.389371 -0.395918 -0.410742 -0.405571 -0.473869 -0.614851 0.439928 -0.447604 -0.388731 -0.224554 -0.239109 -0.251398 0.195976 0.194831 0.212716 0.212521 0.179546 0.226844 0.206167 0.172236 0.215191 0.174935 0.172238 0.210876 0.189932 0.217065 0.220101 0.221809 0.184181 0.228829 0.312588 0.220650 0.221114 0.223057 0.00000 -6.66033560e-01 1.81525201e-01 7.90385305e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6929 0.4614 0.2009 1.7661 -98.8383 -97.2572 -103.6696 0.5563 1.8049 -1.2766 1.0834 2.6645 -3.7479 0.5563 1.8049 -1.2766 46.3374 -7.3719 -12.1422 20.0653 1.4732 6.9504 -5.6314 1.9195 -2.6832 -3.2507 -4071.3049 -1317.4093 -570.0333 -18.7361 55.0346 -23.6012 21.5665 -15.2536 21.0095 -895.7881 -852.9834 -327.6223 -6.5171 3.5941 -1.8296 0 -693.3083459 4.652E-9 4.171E-5 0.8054504,1.9810068,-2.7864571,0.4135983,1.3419176,-0.9490985 C01 [X(C15H22N2)] -0.6660336 0.1815252 0.0790385 @ -0.000136635 0.000208376 0.000178107 -0.000084421 0.000007518 -0.000015427 0.000034527 -0.000004133 0.000024564 -0.000024877 -0.000029488 -0.000032768 -0.000019249 0.000002397 0.000004841 -0.000012990 -0.000050198 -0.000136481 0.000087277 -0.000072221 0.000046075 -0.000029318 -0.000023978 -0.000018425 0.000064065 0.000004858 0.000043583 0.000083379 -0.000091961 -0.000038481 0.000011273 0.000046489 -0.000002432 -0.000090468 0.000006777 -0.000000160 0.000059430 -0.000011908 0.000015194 0.000057878 -0.000017306 -0.000022189 -0.000019914 0.000029481 -0.000002843 0.000035330 0.000007485 0.000018969 0.000010686 -0.000039245 -0.000015984 -0.000023838 -0.000013496 -0.000001535 -0.000001479 0.000025979 0.000023228 -0.000002372 -0.000004340 -0.000000972 0.000009032 0.000007497 0.000021672 0.000003656 0.000009152 0.000038024 0.000000551 0.000000777 0.000015470 -0.000007444 0.000008634 -0.000004685 0.000000038 0.000019453 -0.000000650 0.000007847 -0.000017059 -0.000010163 0.000019317 -0.000010613 -0.000021875 -0.000008761 0.000007101 -0.000019948 -0.000009833 -0.000002611 -0.000008852 -0.000003448 -0.000003945 0.000007697 0.000021368 0.000001710 0.000016280 0.000001111 -0.000004003 -0.000017403 -0.000005904 0.000009995 -0.000027068 0.000003018 -0.000011878 -0.000021503 0.000009889 0.000005398 0.000013006 -0.000030574 0.000019981 -0.000030456 0.000000549 0.000002714 0.000012935 -0.000002377 -0.000009477 -0.000015402 -0.000006319 -0.000013915 -0.000013946 208.17389999999995 AuxInfo=1/0/N:11,17,15,16,13,14,5,8,9,10,6,7,12,3,4,2,1/E:(3,4)(5,6)(8,9)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,13.3/rA:39NNCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s1s4;s2s3;s2s4;s1;s2;s10;s12;s12;s13;s14;s15s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000052621 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17389999999995 0 1 AuxInfo=1/0/N:11,17,15,16,13,14,5,8,9,10,6,7,12,3,4,2,1/E:(3,4)(5,6)(8,9)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,13.3/rA:39NNCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s1s4;s2s3;s2s4;s1;s2;s10;s12;s12;s13;s14;s15s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15077.inp" -scrdir="/scratch/" chk=000052621-Freq.chk nprocshared=8 mem=31GB #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 000052621 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000456 0.000086 0.067684 0.027688 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.695447e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1252.2794129353 214 496 214 63 63 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 39 39 39 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 0 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:11,17,15,16,13,14,5,8,9,10,6,7,12,3,4,2,1/E:(3,4)(5,6)(8,9)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,13.3/rA:39NNCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s1s4;s2s3;s2s4;s1;s2;s10;s12;s12;s13;s14;s15s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.997681 0.000000 2.517102 2.529676 0.000000 2.507585 2.537342 2.480241 0.000000 2.929670 2.951820 1.546105 1.546473 0.000000 1.473045 3.162957 1.549263 2.924188 2.519447 0.000000 1.470617 3.184491 2.931789 1.549399 2.518816 2.488812 0.000000 3.160716 1.479427 1.549185 2.929845 2.517771 2.608122 3.616453 0.000000 3.141054 1.480364 2.923461 1.550060 2.518995 3.593075 2.610859 2.485272 0.000000 1.467341 4.241308 3.846010 3.849822 4.332322 2.470134 2.485314 4.463908 4.454477 0.000000 4.343857 1.471567 3.842366 3.846507 4.289699 4.527221 4.546476 2.449638 2.448732 5.431449 0.000000 2.497279 4.544316 4.455475 4.933732 5.320616 3.113915 3.779910 4.728623 5.169081 1.531056 5.461926 0.000000 3.768744 5.927266 5.629095 6.259685 6.548089 4.191421 5.017449 5.995203 6.579041 2.562543 6.794591 1.416127 0.000000 2.888984 3.857503 4.380332 4.964330 5.390777 3.404430 4.146189 4.174364 4.770634 2.555427 4.468769 1.418363 2.444395 0.000000 4.924178 6.624210 6.548741 7.365361 7.625978 5.229337 6.234518 6.683014 7.473421 3.864300 7.260553 2.458748 1.414216 2.827808 0.000000 4.283997 4.856563 5.507422 6.297953 6.654511 4.617402 5.554027 5.108243 5.940165 3.855658 5.145884 2.454692 2.819971 1.412749 2.444958 0.000000 5.135209 6.175812 6.500854 7.385761 7.676175 5.410436 6.462532 6.306880 7.204102 4.373481 6.549269 2.843311 2.449870 2.454379 1.414151 1.415619 0.000000 3.436937 3.447834 1.108411 3.460802 2.189480 2.154553 3.928397 2.153552 3.924962 4.619780 4.597898 5.120410 6.142485 5.081292 6.992856 6.076760 6.968072 0.000000 3.430615 3.452215 3.460729 1.108564 2.189701 3.927226 2.154870 3.925480 2.153496 4.632972 4.596310 5.842133 7.136111 5.948711 8.297217 7.298036 8.371497 4.333531 0.000000 3.971519 3.249973 2.197564 2.196608 1.107719 3.494743 3.493215 2.743313 2.748526 5.404334 4.346938 6.319679 7.571883 6.245594 8.588633 7.441584 8.535466 2.539121 2.532772 0.000000 3.232160 3.994576 2.196862 2.196487 1.107795 2.749528 2.741917 3.492827 3.493860 4.447310 5.374154 5.596169 6.693369 5.922338 7.872013 7.223744 8.107744 2.535234 2.538912 1.788173 0.000000 2.154894 4.200931 2.173065 3.435994 2.800366 1.125390 2.891460 3.540570 4.425384 2.807017 5.599686 3.637672 4.464098 4.244568 5.603270 5.425224 6.017480 2.399024 4.264788 3.785352 2.568968 0.000000 2.100674 3.478941 2.189593 3.887906 3.486372 1.106376 3.409481 2.819645 4.268529 2.653061 4.639222 2.713385 3.645894 2.856676 4.481383 3.860631 4.574889 2.520366 4.941751 4.351386 3.786348 1.791418 0.000000 2.099894 3.514201 3.900691 2.190215 3.487577 3.411687 1.108177 4.302472 2.828422 2.677752 4.672911 3.883429 5.106254 4.192667 6.280424 5.560408 6.474611 4.949042 2.514985 4.351213 3.778592 3.890286 4.181120 0.000000 2.165629 4.215532 3.435018 2.167446 2.786967 2.899726 1.125844 4.437795 3.539681 2.843249 5.613205 4.319617 5.373416 4.957825 6.698777 6.367040 7.125796 4.253565 2.396019 3.767980 2.546737 2.859867 3.899622 1.793897 0.000000 3.503177 2.104826 2.192251 3.902565 3.488189 2.831323 4.309041 1.108110 3.411153 4.570317 2.689700 4.479535 5.627688 3.753661 6.117247 4.448552 5.613258 2.513386 4.949515 3.779051 4.352997 3.796584 2.590984 4.945268 5.148536 0.000000 4.189339 2.159372 2.168888 3.425795 2.782160 3.539531 4.432923 1.126197 2.885023 5.544991 2.706132 5.851258 7.101280 5.266000 7.758819 6.119150 7.331285 2.399931 4.241472 2.543061 3.766173 4.319091 3.793970 5.136056 5.170746 1.794164 0.000000 4.174666 2.157941 3.427860 2.167372 2.789592 4.419555 3.538707 2.885611 1.126145 5.538022 2.699694 6.262629 7.669461 5.814536 8.542401 6.922004 8.220033 4.253509 2.390363 2.556074 3.773944 5.171989 5.113219 3.793112 4.312008 3.886350 2.839455 0.000000 3.469040 2.104498 3.892057 2.192574 3.488646 4.275467 2.827613 3.409865 1.108111 4.550172 2.688486 5.231050 6.631717 4.799632 7.497181 5.935555 7.202451 4.944191 2.519032 3.785754 4.353080 5.124222 4.897342 2.592915 3.796207 4.186128 3.886844 1.794355 0.000000 2.166476 5.125168 4.220715 4.397507 4.648471 2.736143 3.004744 5.126818 5.262778 1.122389 6.400098 2.173207 2.675724 3.436370 4.077034 4.608466 4.869780 4.815090 5.093361 5.753033 4.499807 2.607456 2.944838 3.356396 2.949768 5.238190 6.156747 6.289125 5.456237 0.000000 2.087028 4.598395 4.603099 4.007406 4.821000 3.390891 2.530708 5.113981 4.570459 1.109552 5.704527 2.156797 3.053635 3.048053 4.307145 4.300429 4.814712 5.486015 4.605397 5.866695 4.943420 3.728011 3.698536 2.264220 2.859999 5.328356 6.172608 5.665993 4.413688 1.782940 0.000000 4.657931 2.119073 4.139674 4.652592 4.917695 4.690185 5.165810 2.666876 3.402992 5.595820 1.105517 5.333227 6.557800 4.170172 6.829577 4.581511 5.970502 4.755209 5.515422 5.037264 5.968969 5.791135 4.537942 5.337450 6.236403 2.430897 2.984507 3.738220 3.665256 6.558455 5.983786 0.000000 4.642806 2.119869 4.645945 4.149462 4.923164 5.135163 4.706499 3.403005 2.674596 5.581561 1.105426 5.608170 6.936926 4.594386 7.382372 5.239802 6.647056 5.514067 4.764879 5.047691 5.973822 6.212236 5.285912 4.568766 5.806425 3.661071 3.747572 2.991401 2.438336 6.627932 5.648332 1.789646 0.000000 5.173396 2.175925 4.226190 4.221097 4.494508 5.201938 5.211215 2.810284 2.801196 6.378818 1.122596 6.504365 7.843214 5.549880 8.324999 6.208564 7.605499 4.841926 4.824421 4.267161 5.602095 6.205202 5.391151 5.408299 6.206271 3.181465 2.594061 2.576971 3.169629 7.292274 6.667711 1.799768 1.800384 0.000000 4.110447 6.628385 6.040875 6.581292 6.828023 4.515570 5.223849 6.637764 7.121799 2.765634 7.625177 2.178837 1.098059 3.439708 2.179069 3.918006 3.443217 6.504019 7.371675 7.898248 6.798135 4.528071 4.115783 5.341159 5.352785 6.369531 7.730411 8.208989 7.192081 2.446152 3.175980 7.475154 7.777990 8.646797 0.000000 2.509484 2.804074 3.749689 4.151023 4.666954 3.090651 3.585865 3.321076 3.754535 2.721916 3.405154 2.161799 3.427268 1.098421 3.925751 2.200782 3.461219 4.570535 5.142018 5.433281 5.345164 4.101307 2.767101 3.636296 4.550333 3.042237 4.391937 4.772434 3.793761 3.742959 3.139435 3.227082 3.539913 4.492224 4.329510 0.000000 5.889485 7.707886 7.505350 8.366179 8.584072 6.141220 7.179445 7.713306 8.541982 4.740188 8.349493 3.449630 2.179355 3.924144 1.096351 3.440241 2.180232 7.879936 9.277858 9.564888 8.754089 6.389908 5.382392 7.225205 7.549841 7.123430 8.778075 9.614369 8.565256 4.770261 5.140892 7.892488 8.471125 9.409192 2.506768 5.021996 0.000000 4.923553 4.833646 5.836108 6.641931 7.005844 5.200422 6.109546 5.150020 6.036759 4.730567 4.805704 3.446563 3.916637 2.176757 3.438808 1.096673 2.179426 6.392366 7.644158 7.672184 7.700856 6.114759 4.449537 6.089635 7.024708 4.407926 6.053522 6.923397 6.008668 5.567312 5.133289 4.086668 4.867985 5.820392 5.014665 2.538611 4.346905 0.000000 6.200874 7.014287 7.430822 8.397207 8.662752 6.413839 7.528340 7.127930 8.119350 5.469628 7.228026 3.939550 3.444111 3.448051 2.181569 2.184408 1.096239 7.840962 9.394693 9.479466 9.128077 7.027511 5.520613 7.522450 8.214513 6.343167 8.098446 9.100264 8.102042 5.946086 5.885999 6.537589 7.308130 8.255251 4.349252 4.372057 2.513498 2.513784 0.000000 C15H22N2 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 0 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:11,17,15,16,13,14,5,8,9,10,6,7,12,3,4,2,1/E:(3,4)(5,6)(8,9)(11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,13.3/rA:39NNCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s1s4;s2s3;s2s4;s1;s2;s10;s12;s12;s13;s14;s15s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8585801 0.3029884 0.2600863 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= 10731 NPrTT= 53724 LenC2= 9973 LenP2D= 32906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.88D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 212 213 213 213 213 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -693.024481267462 -693.128476672758 -0.103995405296 -693.294006114007 -0.165529441249 -693.301588555729 -0.007582441722 -693.307898952694 -0.006310396965 -693.308445105195 -0.000546152501 -693.308493117066 -0.000048011871 -693.308497752313 -0.000004635247 -693.308379832925 0.000117919388 -693.308379971829 -0.000000138904 -693.308380087392 -0.000000115563 -693.308380276794 -0.000000189402 -693.308380283145 -0.000000006351 -693.308380283286 -0.000000000141 -693.308380283376 -0.000000000090 -693.308380283412 -0.000000000036 -693.308380283 16 6.896049112008e+02 -4.114915576169e+03 1.479722871749e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754967. IVT= 159372 IEndB= 159372 NGot= 4160749568 MDV= 3895963682 LenX= 3895963682 LenY= 3895917445 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 4160748960 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606919. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.51D-15 1.00D-09 XBig12= 2.48D+02 7.64D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.51D-15 1.00D-09 XBig12= 5.06D+01 1.90D+00. 117 vectors produced by pass 2 Test12= 9.51D-15 1.00D-09 XBig12= 1.99D-01 4.74D-02. 117 vectors produced by pass 3 Test12= 9.51D-15 1.00D-09 XBig12= 3.14D-05 4.97D-04. 56 vectors produced by pass 4 Test12= 9.51D-15 1.00D-09 XBig12= 7.32D-09 9.93D-06. 3 vectors produced by pass 5 Test12= 9.51D-15 1.00D-09 XBig12= 5.65D-13 6.05D-08. 2 vectors produced by pass 6 Test12= 9.51D-15 1.00D-09 XBig12= 3.70D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 529 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.938 -4.527 172.576 -9.939 2.258 124.608 317.878 -4.937 314.007 -25.198 5.749 210.341 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2258.500S 2017-05-18T10:51:22.000+02:00 -13.97658 -13.97235 -9.91495 -9.91176 -9.91086 -9.90988 -9.90695 -9.90347 -9.89946 -9.89881 -9.89814 -9.89495 -9.89335 -9.89238 -9.89223 -9.88801 -9.88229 -0.84180 -0.82358 -0.76162 -0.72742 -0.69793 -0.67655 -0.65864 -0.62243 -0.61962 -0.60860 -0.55624 -0.53973 -0.53365 -0.52637 -0.50376 -0.45967 -0.44484 -0.43017 -0.41591 -0.41446 -0.40378 -0.39397 -0.38910 -0.38269 -0.37941 -0.37033 -0.36424 -0.35686 -0.35024 -0.34526 -0.34421 -0.33422 -0.31996 -0.31464 -0.30487 -0.29956 -0.28975 -0.28469 -0.28341 -0.27066 -0.25962 -0.25801 -0.21228 -0.20520 -0.16091 -0.13245 -0.02506 -0.02417 0.07188 0.08717 0.09248 0.10317 0.10588 0.10826 0.11050 0.11504 0.12459 0.12701 0.13193 0.13574 0.13705 0.14065 0.14823 0.15464 0.15940 0.16307 0.16851 0.17288 0.17873 0.18237 0.18553 0.18871 0.19548 0.19934 0.20920 0.21252 0.21504 0.21725 0.22268 0.22879 0.23792 0.24053 0.24738 0.25914 0.27436 0.27583 0.28027 0.28178 0.29241 0.29825 0.30716 0.31135 0.31908 0.32526 0.34146 0.34455 0.34899 0.36114 0.36618 0.36890 0.37964 0.38103 0.38774 0.39230 0.39359 0.40529 0.40810 0.41372 0.42228 0.42314 0.42878 0.43768 0.44300 0.45561 0.45942 0.46616 0.48414 0.49349 0.50619 0.51852 0.52165 0.53835 0.55260 0.56383 0.56650 0.57715 0.61172 0.62060 0.62833 0.63766 0.64131 0.65583 0.68362 0.73353 0.74356 0.77462 0.80792 0.82623 0.83968 0.85836 0.88115 0.90509 0.91389 0.92461 0.93260 0.95501 0.96412 0.96954 0.99059 1.00316 1.02143 1.04016 1.04653 1.05021 1.06013 1.06852 1.07386 1.08918 1.10454 1.11366 1.14840 1.15908 1.16967 1.17985 1.18259 1.19292 1.19440 1.21508 1.22968 1.23232 1.29834 1.31135 1.37690 1.39620 1.40765 1.42811 1.51273 1.53697 1.57075 1.60919 22.33969 22.48418 22.54928 22.56656 22.57110 22.57471 22.60706 22.63918 22.65244 22.66176 22.67885 22.69241 22.69843 22.71336 22.79782 31.55615 31.56544 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 35 36 37 38 39 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 H H H H H H -0.080408 -0.047628 -0.103686 -0.101854 -0.478065 -0.389448 -0.395838 -0.410821 -0.405573 -0.473937 -0.614809 0.439957 -0.447609 -0.388714 -0.224515 -0.239146 -0.251403 0.195990 0.194833 0.212684 0.212498 0.179569 0.226863 0.206163 0.172212 0.215223 0.174979 0.172231 0.210891 0.189950 0.217087 0.220108 0.221800 0.184185 0.228837 0.312574 0.220637 0.221124 0.223062 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 N N C C C C C C C C C C C C C C C -0.080408 -0.047628 0.092304 0.092979 -0.052883 0.016984 -0.017463 -0.020620 -0.022451 -0.066901 0.011284 0.439957 -0.218772 -0.076139 -0.003879 -0.018023 -0.028341 0.00000 6.62851314e-01 -1.86154652e-01 9.40966310e-02 1.99938139e+02 -4.52715371e+00 1.72576381e+02 -9.93854275e+00 2.25822123e+00 1.24608404e+02 -12.0229 -0.0007 -0.0001 0.0005 4.8919 17.1388 30.7136 48.5346 56.7722 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6561 48.2315 56.5621 112.5234 136.2373 146.0537 207.7569 234.6898 247.2564 282.7848 290.7401 302.5722 317.1029 352.0884 359.2674 395.6933 408.5289 411.4648 462.0933 482.7415 548.7780 594.9559 615.6120 662.2877 706.5146 714.8436 743.8920 787.2823 792.4162 817.0728 825.9343 865.9915 900.2945 917.8548 923.8366 926.0284 960.6021 970.2743 981.1044 984.9484 987.5668 996.3843 1001.1001 1024.2183 1030.0648 1060.4365 1067.4494 1081.6117 1093.8418 1110.2745 1119.1102 1132.7396 1133.5694 1151.1620 1164.4184 1168.7081 1179.7922 1188.5120 1203.8728 1208.6898 1255.9516 1271.0430 1277.1848 1286.0709 1296.5511 1310.0329 1328.1129 1332.3179 1336.7249 1344.3861 1354.4710 1358.4035 1374.1027 1376.8543 1383.0474 1394.9245 1430.9556 1440.0080 1454.4874 1456.4516 1461.8562 1465.4864 1470.7428 1476.0746 1480.6518 1481.8639 1483.7865 1592.7852 1613.0546 2777.9191 2781.2805 2790.2687 2797.0290 2823.6254 2832.2009 2968.6084 2981.0321 2990.2075 2991.6685 2995.4019 2999.6723 3005.5013 3007.7427 3017.8943 3032.3579 3068.1700 3104.7544 3106.7916 3122.7640 3135.3296 3155.5565 4.1539 3.7563 3.6873 3.3026 2.3465 2.8416 3.8641 1.1805 2.6283 3.9408 2.6223 2.3901 2.2755 2.1288 2.0002 2.1401 2.8599 2.8492 3.0658 3.3501 2.9571 4.7608 6.3732 4.7790 3.1861 3.0472 1.4912 3.4505 3.8137 2.8368 3.1088 1.2558 1.4748 1.5493 1.8870 1.6153 1.8681 1.9580 2.3323 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