Gaussian 09 GINC-KIMIK2021 CBGUSER 000078163 EM64L-G09RevD.01 13-Jun-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 300.2693999999998 0 1 AuxInfo=1/0/N:20,18,19,16,17,13,14,12,11,15,10,9,8,7,5,6,3,4,2,1/E:(2,3)(6,7)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:32SSO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;;s1;s2;s9;s9;s10;s10;s8s11;s12;s15s16;s13;s14;s18s19;s7;s11;s12;s13;s14;s16;s17;s18;s19;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23307.inp" -scrdir="/scratch/" chk=000078163.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 000078163 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 32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 2 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 3 4 7 9 5 6 7 10 21 15 31 32 11 12 13 14 15 22 16 23 18 24 19 25 17 17 26 27 20 28 20 29 30 1.4562 1.456 1.7134 1.7458 1.4505 1.4499 1.7092 1.7655 1.0279 1.4105 1.0113 1.0113 1.395 1.3949 1.3852 1.3853 1.3949 1.0865 1.3948 1.0864 1.395 1.0856 1.3949 1.0853 1.395 1.3947 1.086 1.087 1.3947 1.0861 1.3949 1.0862 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 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 3 3 3 4 4 7 5 5 5 6 6 7 1 1 2 15 15 31 1 1 11 2 2 13 9 9 15 9 9 16 10 10 18 10 10 19 8 8 11 12 12 17 15 15 16 13 13 20 14 14 20 18 18 19 1 1 1 1 1 1 2 2 2 2 2 2 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 19 19 19 20 20 20 4 7 9 7 9 9 6 7 10 7 10 10 2 21 21 31 32 32 11 12 12 13 14 14 15 22 22 16 23 23 18 24 24 19 25 25 11 17 17 17 26 26 16 27 27 20 28 28 20 29 29 19 30 30 119.4701 108.4666 107.0397 109.0947 108.8199 102.6409 120.2816 108.9625 106.2929 109.6031 108.0848 102.0286 125.8312 116.9214 117.1344 120.0292 120.0533 119.9171 120.0167 119.9877 119.9955 119.3012 119.305 121.3938 119.9925 120.8539 119.1525 120.008 121.1887 118.8021 119.3067 121.9096 118.7815 119.2922 121.886 118.8218 120.0159 119.9784 120.0057 119.9988 120.0046 119.9965 119.9996 120.6988 119.3016 119.9946 120.0099 119.9954 120.0068 120.007 119.9862 120.006 119.9972 119.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 9 9 3 3 4 4 7 7 5 5 6 6 10 10 5 5 6 6 7 7 31 31 32 32 1 1 12 12 1 1 11 11 2 2 14 14 2 2 13 13 9 9 22 22 9 9 23 23 10 10 24 24 10 10 25 25 8 8 11 11 12 12 26 26 13 13 28 28 14 14 29 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 2 21 2 21 2 21 11 12 11 12 11 12 1 21 1 21 1 21 13 14 13 14 13 14 11 17 11 17 15 22 15 22 16 23 16 23 18 24 18 24 19 25 19 25 8 17 8 17 17 26 17 26 20 28 20 28 20 29 20 29 16 27 16 27 15 27 15 27 19 30 19 30 18 30 18 30 -27.0944 156.8979 -158.7368 25.2554 85.9543 -90.0534 24.0583 -155.9045 154.4551 -25.5077 -90.0374 89.9998 -153.8426 22.1575 -20.3422 155.6579 94.0392 -89.9607 -24.1082 155.912 -154.5066 25.5137 89.9977 -89.982 179.9214 -0.1177 0.1403 -179.8988 -179.9787 -0.376 -0.0159 179.5868 179.9828 -0.4318 0.02 179.6054 -179.9692 -0.5238 0.0101 179.4555 179.974 -0.1011 -0.0053 179.9196 179.9738 0.0129 0.3643 -179.5966 -0.0211 179.8897 -179.6164 0.2944 -0.0131 179.8642 -179.476 0.4014 0.0035 179.9925 -179.9237 0.0653 -179.9749 0.0567 -0.0139 -179.9824 0.018 179.9869 -179.8927 0.0762 0.0115 179.9685 -179.8659 0.0912 -0.0067 -179.9637 -179.9957 0.0473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 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 32 32 32 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= 11628 NPrTT= 58424 LenC2= 9981 LenP2D= 30742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.43D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00307 0.00491 0.01231 0.01425 0.01550 0.01761 0.01803 0.01946 0.01972 0.02128 0.02149 0.02154 0.02157 0.02158 0.02159 0.02160 0.02165 0.02166 0.02177 0.02189 0.02230 0.02255 0.02317 0.02522 0.08281 0.09385 0.10406 0.11127 0.11812 0.12563 0.13751 0.14984 0.15311 0.15948 0.15972 0.15998 0.16000 0.16001 0.16005 0.16007 0.16014 0.16034 0.16251 0.16704 0.17741 0.19950 0.21579 0.21976 0.22041 0.22161 0.22752 0.23487 0.23963 0.24398 0.25016 0.27107 0.28008 0.30234 0.33247 0.35171 0.35231 0.35261 0.35271 0.35277 0.35317 0.35329 0.35433 0.35752 0.41780 0.42474 0.42543 0.42793 0.43055 0.43821 0.44934 0.45752 0.45767 0.46390 0.46475 0.46507 0.46543 0.46953 0.47378 0.48199 0.50172 0.53592 0.89994 0.91679 0.94133 RFO step: Lambda=-6.45625007D-08. 1 2 0.00060341 0.00000029 0.00000119 0.00000119 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 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 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 3.06255 3.06325 3.66597 3.58516 3.07904 3.07696 3.63124 3.56283 1.98707 2.62363 1.91966 1.92116 2.64129 2.65412 2.65161 2.65163 2.69710 2.07316 2.67721 2.06509 2.67265 2.06841 2.67279 2.07002 2.70186 2.66047 2.06940 2.07190 2.67335 2.06867 2.67487 2.06853 2.06978 2.11841 1.81893 1.93851 1.79943 1.88680 1.88347 2.09137 1.79996 1.90419 1.95776 1.91777 1.76185 2.09916 1.87631 1.82510 2.11223 2.10568 2.06453 2.05007 2.03358 2.19932 2.02921 2.07186 2.18195 2.04875 2.11767 2.11635 2.01633 2.12259 2.14424 2.04247 2.10675 2.13396 2.03715 2.11935 2.12620 2.09532 2.11710 2.07077 2.11832 2.08028 2.08458 2.11281 2.08316 2.08721 2.09702 2.08560 2.10057 2.10203 2.08113 2.09999 2.10570 2.08845 2.08903 -0.70963 -2.79198 -2.93700 1.26383 1.35233 -0.73003 0.80192 -2.31818 -3.11674 0.04634 -1.18164 1.98145 -2.66670 -0.55888 -0.39282 1.71499 1.64791 -2.52747 0.03114 -3.12924 -2.29419 0.82861 1.91907 -1.24132 3.13783 -0.00272 0.03850 -3.10205 -3.12727 0.04460 -0.00946 -3.12077 3.11765 -0.01638 -0.00036 -3.13439 3.10881 -0.02922 -0.01265 3.13250 -3.11181 0.06305 0.00920 -3.09912 -3.12749 0.01309 -0.01615 3.12443 0.00637 -3.13670 3.14030 -0.00278 0.00670 -3.13798 -3.13851 -0.00001 0.00017 -3.13237 3.10835 -0.02419 3.13281 -0.00527 -0.00775 3.13735 -0.00235 3.13572 3.14072 -0.00438 0.00180 3.13757 -3.13667 -0.00090 -0.00538 -3.14116 3.12705 -0.00872 -0.00011 -0.00003 0.00002 0.00002 0.00005 0.00007 -0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00003 0.00003 -0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 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 0.00000 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 -0.00007 0.00007 -0.00013 0.00021 0.00005 0.00007 -0.00036 0.00012 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00004 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00017 -0.00007 -0.00019 -0.00020 0.00002 0.00029 -0.00008 -0.00013 0.00004 0.00003 0.00015 -0.00001 0.00000 0.00015 -0.00019 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00005 -0.00003 0.00000 -0.00005 0.00004 0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00004 -0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00026 -0.00015 -0.00032 -0.00021 -0.00037 -0.00027 -0.00072 -0.00064 -0.00063 -0.00056 -0.00071 -0.00063 0.00042 0.00048 0.00025 0.00031 0.00042 0.00048 0.00055 0.00059 0.00051 0.00055 0.00042 0.00046 -0.00023 -0.00019 -0.00017 -0.00012 0.00008 0.00027 0.00000 0.00019 -0.00012 -0.00012 -0.00004 -0.00003 0.00004 -0.00015 0.00000 -0.00020 0.00001 0.00013 0.00005 0.00017 0.00007 0.00003 -0.00012 -0.00016 0.00004 0.00000 0.00004 0.00000 -0.00009 -0.00007 0.00012 0.00013 -0.00002 -0.00006 -0.00014 -0.00018 -0.00007 -0.00006 -0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00012 0.00011 0.00011 0.00010 -0.00007 -0.00006 -0.00002 -0.00002 -0.00010 -0.00006 0.00011 -0.00003 0.00002 0.00006 -0.00009 -0.00015 -0.00006 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00009 -0.00004 0.00001 0.00010 0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00006 0.00000 0.00023 0.00016 -0.00017 -0.00002 0.00001 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 -0.00002 -0.00006 0.00008 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00014 -0.00020 -0.00008 -0.00014 -0.00021 -0.00027 0.00063 0.00050 0.00066 0.00053 0.00074 0.00061 -0.00002 0.00020 -0.00006 0.00016 0.00000 0.00022 0.00051 0.00056 0.00051 0.00055 0.00049 0.00054 0.00005 0.00007 0.00004 0.00006 -0.00012 -0.00006 0.00002 0.00009 0.00011 0.00013 -0.00003 -0.00001 0.00002 0.00008 -0.00003 0.00003 -0.00003 0.00000 0.00003 0.00005 0.00005 0.00004 -0.00001 -0.00003 -0.00002 0.00004 -0.00003 0.00002 0.00008 -0.00009 0.00002 -0.00015 -0.00008 -0.00009 -0.00010 -0.00011 -0.00010 -0.00008 -0.00008 -0.00006 0.00007 0.00005 0.00001 -0.00001 -0.00013 -0.00005 0.00004 0.00011 0.00013 0.00005 0.00014 0.00006 -0.00017 0.00001 -0.00003 0.00018 0.00006 0.00012 -0.00045 -0.00003 -0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00003 -0.00001 0.00003 0.00000 0.00002 0.00002 0.00007 0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00016 -0.00016 -0.00023 -0.00019 0.00012 0.00034 -0.00009 -0.00014 0.00002 0.00003 0.00020 -0.00002 0.00024 0.00032 -0.00036 -0.00006 0.00003 0.00002 0.00005 -0.00006 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00011 0.00012 0.00002 0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00005 -0.00006 0.00001 -0.00004 0.00001 0.00004 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00003 -0.00004 -0.00002 0.00004 -0.00002 -0.00039 -0.00034 -0.00040 -0.00035 -0.00059 -0.00054 -0.00009 -0.00015 0.00003 -0.00003 0.00003 -0.00003 0.00040 0.00067 0.00019 0.00047 0.00043 0.00070 0.00107 0.00116 0.00101 0.00110 0.00090 0.00099 -0.00018 -0.00012 -0.00013 -0.00006 -0.00004 0.00022 0.00002 0.00028 -0.00001 0.00002 -0.00007 -0.00005 0.00007 -0.00008 -0.00003 -0.00017 -0.00002 0.00012 0.00008 0.00022 0.00013 0.00007 -0.00013 -0.00019 0.00002 0.00004 0.00000 0.00002 -0.00001 -0.00016 0.00014 -0.00001 -0.00009 -0.00015 -0.00023 -0.00029 -0.00017 -0.00013 -0.00011 -0.00007 0.00006 0.00003 0.00004 0.00000 -0.00001 0.00006 0.00014 0.00021 0.00006 -0.00001 0.00012 0.00005 3.06239 3.06326 3.66595 3.58534 3.07910 3.07708 3.63079 3.56280 1.98703 2.62363 1.91965 1.92115 2.64127 2.65414 2.65164 2.65161 2.69708 2.07313 2.67721 2.06511 2.67265 2.06843 2.67280 2.07009 2.70189 2.66049 2.06940 2.07190 2.67336 2.06867 2.67490 2.06854 2.06978 2.11857 1.81877 1.93828 1.79924 1.88692 1.88381 2.09128 1.79982 1.90421 1.95779 1.91797 1.76183 2.09940 1.87662 1.82475 2.11218 2.10571 2.06455 2.05011 2.03352 2.19933 2.02923 2.07187 2.18192 2.04873 2.11757 2.11647 2.01635 2.12260 2.14420 2.04249 2.10674 2.13394 2.03716 2.11935 2.12617 2.09536 2.11704 2.07078 2.11828 2.08029 2.08462 2.11283 2.08314 2.08721 2.09702 2.08558 2.10059 2.10204 2.08116 2.09995 2.10568 2.08849 2.08900 -0.71002 -2.79233 -2.93740 1.26348 1.35174 -0.73057 0.80182 -2.31833 -3.11672 0.04632 -1.18161 1.98142 -2.66630 -0.55821 -0.39263 1.71546 1.64833 -2.52676 0.03221 -3.12809 -2.29317 0.82971 1.91997 -1.24032 3.13765 -0.00284 0.03838 -3.10211 -3.12731 0.04481 -0.00944 -3.12050 3.11765 -0.01636 -0.00042 -3.13443 3.10888 -0.02929 -0.01268 3.13233 -3.11183 0.06317 0.00928 -3.09890 -3.12736 0.01315 -0.01628 3.12424 0.00639 -3.13666 3.14030 -0.00276 0.00670 -3.13814 -3.13837 -0.00002 0.00008 -3.13251 3.10812 -0.02447 3.13264 -0.00541 -0.00786 3.13727 -0.00229 3.13575 3.14076 -0.00438 0.00179 3.13763 -3.13653 -0.00069 -0.00532 -3.14117 3.12717 -0.00867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000015 0.002908 0.000603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.738945e-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 1 1 1 1 2 2 2 2 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 3 4 7 9 5 6 7 10 21 15 31 32 11 12 13 14 15 22 16 23 18 24 19 25 17 17 26 27 20 28 20 29 30 1.6206 1.621 1.9399 1.8972 1.6294 1.6283 1.9216 1.8854 1.0515 1.3884 1.0158 1.0166 1.3977 1.4045 1.4032 1.4032 1.4272 1.0971 1.4167 1.0928 1.4143 1.0946 1.4144 1.0954 1.4298 1.4079 1.0951 1.0964 1.4147 1.0947 1.4155 1.0946 1.0953 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 5 5 5 6 6 7 1 1 2 15 15 31 1 1 11 2 2 13 9 9 15 9 9 16 10 10 18 10 10 19 8 8 11 12 12 17 15 15 16 13 13 20 14 14 20 18 18 19 1 1 1 1 1 1 2 2 2 2 2 2 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 19 19 19 20 20 20 4 7 9 7 9 9 6 7 10 7 10 10 2 21 21 31 32 32 11 12 12 13 14 14 15 22 22 16 23 23 18 24 24 19 25 25 11 17 17 17 26 26 16 27 27 20 28 28 20 29 29 19 30 30 121.376 104.2168 111.0687 103.0998 108.1055 107.9151 119.8267 103.1303 109.1019 112.1713 109.8803 100.9464 120.2732 107.5044 104.5707 121.022 120.6466 118.2886 117.4602 116.5153 126.0115 116.2652 118.7089 125.0162 117.3849 121.3337 121.2581 115.527 121.6155 122.8561 117.025 120.7078 122.2669 116.7199 121.4296 121.822 120.0527 121.301 118.6462 121.3708 119.1915 119.4376 121.0553 119.3562 119.5882 120.1502 119.496 120.3536 120.4376 119.2399 120.3205 120.6475 119.6592 119.6924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 9 9 3 3 4 4 7 7 5 5 6 6 10 10 5 5 6 6 7 7 31 31 32 32 1 1 12 12 1 1 11 11 2 2 14 14 2 2 13 13 9 9 22 22 9 9 23 23 10 10 24 24 10 10 25 25 8 8 11 11 12 12 26 26 13 13 28 28 14 14 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 2 21 2 21 2 21 11 12 11 12 11 12 1 21 1 21 1 21 13 14 13 14 13 14 11 17 11 17 15 22 15 22 16 23 16 23 18 24 18 24 19 25 19 25 8 17 8 17 17 26 17 26 20 28 20 28 20 29 20 29 16 27 16 27 15 27 15 27 19 30 19 30 18 30 18 -40.6585 -159.9688 -168.2775 72.4123 77.4826 -41.8276 45.9464 -132.822 -178.5763 2.6553 -67.7029 113.5287 -152.7905 -32.0216 -22.5072 98.2617 94.4181 -144.8131 1.7843 -179.2925 -131.4472 47.476 109.9545 -71.1223 179.7846 -0.1557 2.206 -177.7343 -179.1794 2.5553 -0.5419 -178.8072 178.6284 -0.9383 -0.0205 -179.5872 178.1219 -1.6739 -0.7249 179.4792 -178.2937 3.6126 0.5272 -177.5665 -179.1921 0.7498 -0.9254 179.0165 0.3649 -179.72 179.9257 -0.1592 0.3842 -179.7931 -179.8234 -0.0006 0.0099 -179.4713 178.0955 -1.3857 179.497 -0.3021 -0.4442 179.7567 -0.1349 179.6638 179.9502 -0.2511 0.103 179.7697 -179.7182 -0.0515 -0.3085 -179.9752 179.167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2693999999998 AuxInfo=1/0/N:20,18,19,16,17,13,14,12,11,15,10,9,8,7,5,6,3,4,2,1/E:(2,3)(6,7)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:32SSO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;;s1;s2;s9;s9;s10;s10;s8s11;s12;s15s16;s13;s14;s18s19;s7;s11;s12;s13;s14;s16;s17;s18;s19;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.047201 0.000000 1.456216 3.240643 0.000000 1.456023 4.188599 2.515312 0.000000 4.167316 1.450451 4.620818 5.155019 0.000000 3.235467 1.449877 2.961959 4.627866 2.515314 0.000000 1.713363 1.709164 2.576195 2.586077 2.576079 2.585766 0.000000 5.152753 5.802431 5.135596 6.243243 6.403179 4.801322 5.736133 0.000000 1.745819 3.751528 2.580388 2.609201 4.599447 3.576642 2.700499 3.705458 0.000000 3.838747 1.765472 3.676460 4.707175 2.580216 2.609259 2.701078 7.290309 5.056037 0.000000 2.725875 3.977098 2.926642 3.853553 4.839397 3.297530 3.493015 2.429777 1.394964 5.373998 0.000000 2.725450 4.742289 3.834681 2.972792 5.315210 4.785417 3.492237 4.200155 1.394924 6.101768 2.416060 0.000000 4.826208 2.725722 4.886765 5.440466 2.907182 3.838858 3.477252 8.495650 6.088160 1.385244 6.553825 6.965505 0.000000 4.073790 2.725850 3.420202 4.948542 3.820145 2.954100 3.477206 7.437413 5.395922 1.385337 5.574113 6.595239 2.416066 0.000000 4.023917 5.096431 4.303277 4.991969 5.725185 4.365975 4.691504 1.410539 2.415989 6.622808 1.394886 2.789616 7.764549 6.885129 0.000000 4.023686 5.713604 4.965681 4.348347 6.132616 5.575650 4.690937 3.705072 2.416098 7.225838 2.789896 1.394833 8.114996 7.735038 2.415961 0.000000 4.535631 5.864184 5.154094 5.191227 6.314571 5.400906 5.187752 2.429389 2.789812 7.451782 2.416153 2.415834 8.469933 7.860396 1.394968 1.394749 0.000000 5.822053 4.024020 5.706210 6.288012 4.283757 4.975621 4.673973 9.688624 7.241665 2.399281 7.718361 8.152491 1.394963 2.789909 8.984529 9.360068 9.733544 0.000000 5.215295 4.023934 4.514208 5.867559 4.948772 4.329611 4.673820 8.775394 6.670178 2.399108 6.905831 7.838437 2.789605 1.394876 8.236359 9.032574 9.207976 2.415887 0.000000 5.987412 4.535716 5.550596 6.477158 5.135001 5.172980 5.169304 9.812380 7.493546 2.770244 7.870225 8.539502 2.415836 2.416066 9.192084 9.771187 10.062962 1.394680 1.394861 0.000000 2.363667 2.362261 3.470758 2.738886 2.722658 3.475338 1.027881 6.398538 3.209755 3.208996 4.191540 3.624106 3.607581 4.175433 5.259643 4.819667 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-27.9498 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 0 300.2693999999998 AuxInfo=1/0/N:20,18,19,16,17,13,14,12,11,15,10,9,8,7,5,6,3,4,2,1/E:(2,3)(6,7)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:32SSO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;;s1;s2;s9;s9;s10;s10;s8s11;s12;s15s16;s13;s14;s18s19;s7;s11;s12;s13;s14;s16;s17;s18;s19;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.348778 0.000000 1.620634 3.492933 0.000000 1.621002 4.594573 2.826598 0.000000 4.554571 1.629357 5.026738 5.561189 0.000000 3.572277 1.628257 3.358464 5.116914 2.818711 0.000000 1.939949 1.921568 2.816755 2.795802 2.787420 2.950445 0.000000 5.264928 5.608871 5.536114 6.523927 6.253071 4.392537 5.800223 0.000000 1.897185 4.112172 2.904541 2.852786 5.082257 3.796710 3.102737 3.689792 0.000000 4.162076 1.885368 3.769222 5.195331 2.867054 2.879876 2.936482 7.182594 5.449041 0.000000 2.828159 3.948983 3.313338 4.124015 4.909799 3.132195 3.613613 2.439113 1.397710 5.424838 0.000000 2.819768 5.345678 4.012792 3.041932 6.130609 5.160866 4.071770 4.271305 1.404501 6.690990 2.496918 0.000000 5.371187 2.804445 5.123755 6.225118 3.052816 3.980244 3.873847 8.315286 6.664628 1.403173 6.656083 7.845907 0.000000 4.075346 2.839916 3.186488 5.095945 4.151947 3.317108 3.481792 7.371516 5.509930 1.403181 5.531906 6.766327 2.489451 0.000000 4.157607 5.151929 4.678959 5.265771 5.886760 4.205493 4.910520 1.388365 2.413661 6.736582 1.427243 2.882974 7.918446 6.895272 0.000000 4.128758 6.263441 5.170145 4.455874 6.919285 5.845999 5.237638 3.741966 2.386349 7.768694 2.840645 1.416720 8.920411 7.894117 2.470439 0.000000 4.652619 6.188777 5.442222 5.377120 6.819353 5.464776 5.582345 2.456497 2.755652 7.793751 2.457193 2.462880 8.957361 7.954632 1.429765 1.407858 0.000000 6.337739 4.122962 5.868981 7.073690 4.461653 5.146404 5.034199 9.523193 7.791492 2.402622 7.827298 8.972356 1.414303 2.853149 9.132078 10.108900 10.184543 0.000000 5.295246 4.144690 4.302883 6.112302 5.264028 4.658055 4.739337 8.721489 6.840376 2.398765 6.907530 8.054934 2.846591 1.414377 8.270936 9.225471 9.324755 2.458945 0.000000 6.303056 4.647253 5.528511 7.022306 5.386759 5.418243 5.386817 9.698906 7.863897 2.762566 7.931686 9.061234 2.451822 2.456113 9.282957 10.241301 10.344182 1.414678 1.415480 0.000000 2.469047 2.411379 3.671365 3.069995 2.711012 3.404930 1.051514 5.682185 3.103388 3.743510 3.647793 3.847737 4.491582 4.468459 4.757642 4.897541 5.277065 5.741620 5.720652 6.258749 0.000000 2.939933 3.252795 3.013287 4.468380 4.357539 2.153472 3.401338 2.704755 2.179896 4.641026 1.097071 3.479066 5.887255 4.737049 2.205797 3.937249 3.464075 7.028154 6.108318 7.117984 3.637950 0.000000 2.926709 5.777733 4.241056 2.535339 6.537666 5.839009 4.221548 5.363686 2.185405 6.960661 3.476169 1.092797 8.060926 7.000320 3.975384 2.209339 3.466385 9.119691 8.206210 9.181377 3.998449 4.363438 0.000000 5.752797 2.895410 5.762862 6.573070 2.525039 4.198048 4.021699 8.377668 6.878374 2.176130 6.840818 8.000288 1.094556 3.467991 8.013545 9.004196 9.015216 2.202541 3.940655 3.457907 4.398181 6.124864 8.234215 0.000000 3.411733 2.969444 2.243635 4.549725 4.509021 3.053182 3.333104 6.675693 4.770352 2.184454 4.791300 6.033547 3.473676 1.095409 6.155338 7.137335 7.194140 3.947969 2.198691 3.459071 4.355247 4.036327 6.307191 4.357598 0.000000 4.991731 7.261050 6.097102 5.036556 7.837786 6.921406 6.113688 4.620923 3.387769 8.756866 3.935664 2.172476 9.879437 8.885263 3.456570 1.095081 2.167187 11.064333 10.195643 11.203342 5.701266 5.032324 2.543985 9.936040 8.131179 0.000000 5.748961 7.146181 6.503102 6.432494 7.679806 6.346925 6.630065 2.698448 3.852028 8.795608 3.450547 3.449237 9.937419 8.980240 2.187077 2.169903 1.096400 11.185522 10.354204 11.368913 6.269919 4.375167 4.368536 9.952340 8.219700 2.487430 0.000000 7.317124 4.977453 6.934744 7.974875 5.028889 6.064556 5.895521 10.441091 8.757907 3.400697 8.797146 9.908385 2.173289 3.947834 10.075659 11.038616 11.118260 1.094693 3.450925 2.182848 6.504135 8.005802 10.031032 2.537780 5.042614 11.977622 12.106142 0.000000 5.659505 5.009862 4.456438 6.409805 6.254355 5.322213 5.443073 9.118847 7.213541 3.396115 7.307122 8.394925 3.941152 2.170519 8.659902 9.569518 9.690662 3.450476 1.094621 2.183158 6.469049 6.535356 8.516829 5.035192 2.526874 10.522276 10.716985 4.355154 0.000000 7.268377 5.742458 6.423889 7.897991 6.441419 6.475558 6.428539 10.729898 8.877179 3.857846 8.966912 10.056063 3.441298 3.444715 10.323019 11.258557 11.382422 2.175875 2.176955 1.095281 7.305460 8.150697 10.135301 4.364725 4.363181 12.210216 12.411346 2.509863 2.510647 0.000000 6.189241 6.566964 6.508900 7.363532 7.104029 5.362266 6.741779 1.015838 4.510872 8.173355 3.366625 4.872680 9.277825 8.382620 2.100758 4.077152 2.677828 10.500867 9.728906 10.698688 6.548019 3.718151 5.955601 9.296045 7.686352 4.783848 2.488271 11.401805 10.118929 11.729326 0.000000 5.334230 5.178493 5.391622 6.747010 5.855390 3.801302 5.687354 1.016636 4.028383 6.662754 2.646351 4.869075 7.766539 6.853124 2.097633 4.563762 3.378184 8.937672 8.166646 9.109936 5.679009 2.478045 5.941959 7.850676 6.211117 5.513946 3.711255 9.843149 8.578132 10.125007 1.744801 0.000000 0.5769395 0.1604119 0.1452127 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= 227 227 227 228 228 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 58424 LenC2= 9811 LenP2D= 29956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.45D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 226 226 226 227 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1668.34108481967 -1668.60063684311 -0.259552023432 -1668.78872655280 -0.188089709697 -1667.79885158908 0.989874963718 -1669.20632374462 -1.407472155534 -1669.23962529574 -0.033301551124 -1669.28138670513 -0.041761409389 -1669.28416244532 -0.002775740184 -1669.28433071252 -0.000168267207 -1669.28435348902 -0.000022776497 -1669.28435593205 -0.000002443034 -1669.28436825504 -0.000012322984 -1669.28436824486 0.000000010175 -1669.28436871455 -0.000000469685 -1669.28436894948 -0.000000234929 -1669.28436898636 -0.000000036882 -1669.28436899098 -0.000000004624 -1669.28436899120 -0.000000000221 -1669.28436899119 0.000000000010 -1669.28436899121 -0.000000000012 -1669.28436899 20 1.666250489339e+03 -7.784729902103e+03 2.522068183074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.00372856e-01 -4.68330795e-01 -2.46055587e-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 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.047046112 -0.063410053 -0.062806127 -0.062538606 0.092298981 0.029996374 -0.062582680 -0.060720322 0.142182618 -0.001262262 0.164253551 -0.032175394 -0.007976828 -0.054687233 -0.169340070 0.083904178 -0.094471959 0.120851080 -0.001942849 0.023852029 -0.036677460 -0.005650643 0.015393814 -0.006463672 0.050781575 -0.022347302 -0.009645416 -0.027298836 0.008399283 0.012258416 -0.019812577 -0.000005902 0.009221825 -0.006364618 0.018516430 -0.011704047 -0.004483234 0.003724723 -0.018179723 0.006780174 -0.001811830 0.018234689 0.012143781 -0.033383385 0.016145048 0.004903044 -0.002198851 -0.000530930 0.014337400 0.007016557 -0.011353547 -0.007600541 0.002147415 -0.006064097 -0.003324968 -0.000173661 0.008976646 -0.010837306 0.002884660 0.004028075 -0.000332790 -0.001480078 0.002045349 -0.005958928 -0.001112365 0.003178556 -0.003548607 0.006038490 -0.000072512 0.004123370 -0.002812323 -0.005858839 0.007436694 -0.001800045 0.001410458 0.003362632 0.003062418 -0.003369714 0.005469216 -0.003572868 -0.000199640 -0.003742196 0.001077368 -0.004494495 -0.000287056 0.000019731 0.005731351 -0.005960535 0.001590111 0.001964567 0.002448371 -0.002752232 0.000548275 -0.001230485 -0.003535152 0.002162355 0.169340070 0.039851607 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1669.41536477025 -1669.41541562631 -0.000050856058 -1669.41539074618 0.000024880128 -1669.41541648275 -0.000025736569 -1669.41550822042 -0.000091737673 -1669.41550626341 0.000001957009 -1669.41550843253 -0.000002169116 -1669.41550852639 -0.000000093863 -1669.41550867072 -0.000000144334 -1669.41550869217 -0.000000021450 -1669.41550869340 -0.000000001224 -1669.41550869356 -0.000000000158 -1669.41550869360 -0.000000000046 -1669.41550869360 0.000000000005 -1669.41550869358 0.000000000022 -1669.41550869 15 1.663188710299e+03 -7.594200000100e+03 2.429468247095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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 V V V V V V V V -88.315307 -88.313496 -18.784243 -18.783286 -18.783145 -18.781105 -14.058193 -14.028650 -9.980474 -9.971763 -9.969657 -9.941615 -9.937150 -9.935575 -9.934584 -9.933769 -9.932823 -9.928899 -9.928765 -9.927767 -7.906249 -7.904396 -5.926051 -5.924702 -5.924306 -5.923251 -5.922536 -5.921607 -0.993997 -0.986057 -0.898543 -0.896446 -0.865076 -0.815671 -0.809814 -0.796629 -0.725974 -0.716750 -0.706757 -0.691998 -0.653532 -0.632259 -0.579988 -0.577750 -0.567143 -0.553876 -0.512556 -0.499422 -0.496313 -0.468755 -0.463363 -0.455784 -0.445682 -0.437526 -0.432505 -0.424317 -0.415586 -0.411164 -0.406687 -0.402914 -0.398220 -0.369683 -0.356505 -0.355291 -0.346825 -0.340614 -0.333370 -0.318043 -0.299407 -0.273335 -0.269523 -0.266260 -0.264878 -0.262166 -0.256135 -0.254973 -0.252562 -0.249443 -0.246665 -0.242477 -0.198541 -0.135171 -0.097211 -0.088049 -0.080828 -0.064580 -0.049680 -0.041921 -0.035832 -0.014773 -0.002985 0.000096 0.025763 0.045079 0.069545 0.077755 0.083224 0.090236 0.102562 0.111184 0.115476 0.122390 0.126250 0.144032 0.144679 0.164558 0.173724 0.183387 0.196326 0.202739 0.203461 0.209145 0.243037 0.252603 0.257218 0.259590 0.259935 0.278972 0.283720 0.295700 0.310503 0.312463 0.313489 0.319029 0.329917 0.333794 0.335872 0.346418 0.350819 0.352449 0.361290 0.366182 0.368329 0.377601 0.381063 0.384224 0.390327 0.398181 0.403323 0.409695 0.412047 0.422899 0.426631 0.438848 0.444858 0.447712 0.454397 0.473189 0.486110 0.489205 0.495234 0.503441 0.545804 0.556795 0.566430 0.571307 0.583750 0.589711 0.592534 0.602481 0.613126 0.617095 0.632159 0.642702 0.651996 0.665262 0.683662 0.684718 0.688183 0.695349 0.706232 0.741871 0.746492 0.768617 0.783829 0.789075 0.793959 0.803156 0.821163 0.859540 0.862601 0.880632 0.884854 0.896458 0.906672 0.924173 0.932081 0.935442 0.958068 0.976639 0.986961 1.005203 1.022105 1.035503 1.047275 1.070322 1.096044 1.117763 1.140988 1.170763 1.174946 1.219503 1.248673 1.296593 1.319731 1.385439 1.419323 1.434699 1.455878 1.478083 1.522081 1.592334 5.021137 5.043830 5.061652 5.084627 5.093660 5.188035 7.260091 7.415254 22.250038 22.255827 22.504175 22.522964 22.529197 22.537114 22.607003 22.621120 22.646858 22.672538 22.748431 22.756839 31.368984 31.473637 41.399307 41.408035 41.435670 41.440884 191.486992 191.654887 121.098228 121.098289 29.118679 29.118290 29.118849 29.118743 22.047273 22.046804 15.957790 15.953507 15.953615 15.954725 15.954366 15.956093 15.956183 15.955971 15.956161 15.954618 15.953304 15.955311 18.407388 18.407455 17.469828 17.475832 17.469265 17.476798 17.476485 17.476846 2.556273 2.646528 2.851181 2.868644 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0.00257 0.00009 0.01650 -0.00450 -0.01797 -0.00957 -0.01310 -0.00489 0.01104 -0.01779 0.01551 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74107 1.22733 0.97820 1.00502 1.14752 0.60075 1.79713 1.79678 1.79617 0.20936 0.20866 0.20921 0.69946 0.70132 0.68830 0.47843 0.35050 0.39246 0.74108 1.22731 0.97841 1.00466 1.15141 0.59919 1.79790 1.79536 1.79665 0.20942 0.21007 0.20797 0.70653 0.66971 0.70767 0.50186 0.47236 0.28551 1.13285 0.85892 0.97785 1.02284 1.15872 1.19725 0.90951 0.45524 0.48746 0.32744 1.13289 0.85884 0.98521 1.01341 1.23662 0.85110 1.16569 0.48788 0.29271 0.47169 1.13288 0.85886 0.98291 1.01436 1.23089 1.16580 0.85784 0.49991 0.46860 0.30891 1.13285 0.85893 0.97707 1.01916 1.13829 1.07739 1.04910 0.44833 0.42310 0.40923 1.16024 0.83002 0.89203 0.95541 0.99539 0.88217 0.89989 0.41168 0.34574 0.24592 1.15902 0.83142 0.81137 0.75769 0.99378 0.96076 1.20363 0.24191 0.20265 0.53116 1.17449 0.81387 0.75490 0.57999 0.77741 0.91932 0.86271 -0.02135 -0.07065 0.23670 1.17448 0.81389 0.75738 0.55625 0.78459 0.86190 0.91840 -0.06134 0.21093 -0.03485 1.17427 0.81403 0.74497 0.57867 0.93351 0.90408 0.81039 0.13044 0.09756 0.22710 1.17433 0.81414 0.74904 0.55154 0.88271 0.94880 0.79799 -0.01959 0.20533 0.22376 1.17439 0.81407 0.75675 0.55238 0.89734 0.77645 0.93941 -0.04564 0.21861 0.19563 1.17440 0.81403 0.76009 0.54969 0.96325 0.75949 0.88830 0.12536 0.16705 0.02227 1.17445 0.81410 0.77123 0.30469 0.93653 0.83431 0.78331 -0.23796 -0.04828 0.15801 1.17443 0.81415 0.75862 0.51605 0.92145 0.91237 0.76600 0.08016 -0.00254 0.22832 1.17434 0.81417 0.74879 0.53918 0.91234 0.90911 0.80436 0.12512 0.13354 0.24298 1.17442 0.81416 0.75829 0.52179 0.92446 0.77305 0.90393 0.09278 0.20494 0.03313 1.17443 0.81415 0.75924 0.52460 0.90160 0.77458 0.92381 -0.05153 0.22892 0.16204 1.17444 0.81416 0.76037 0.52657 0.94087 0.75972 0.89443 0.11292 0.20820 0.02056 0.48207 0.17769 0.49783 0.17428 0.50565 0.19761 0.50557 0.20058 0.50034 0.17463 0.51402 0.24749 0.51372 0.25834 0.51369 0.24243 0.51326 0.24053 0.51423 0.24691 0.49406 0.19181 0.49113 0.17723 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 S S O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H 0.972342 0.936954 -0.528090 -0.496028 -0.520980 -0.533450 -0.618492 -0.693386 -0.027383 0.018371 -0.415014 -0.328054 -0.279389 -0.223928 0.509617 -0.169008 -0.403920 -0.200957 -0.211846 -0.212262 0.340240 0.327891 0.296741 0.293848 0.325037 0.238488 0.227935 0.243881 0.246208 0.238857 0.314133 0.331643 0.00000 6.92993961e-01 -1.22341720e+00 1.96261683e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7614 -3.1096 0.4988 3.6085 -78.1070 -140.2580 -137.7183 -10.7834 -5.4848 -5.5882 40.5874 -21.5636 -19.0239 -10.7834 -5.4848 -5.5882 9.2758 -94.1205 41.1590 65.6597 -49.3790 11.3150 -20.3122 2.2838 23.8439 -25.0616 -5857.1835 -1576.8425 -879.2437 -341.4874 -73.2308 -270.7865 -113.8385 -58.8731 -105.4182 -1362.6207 -1404.8237 -424.6999 -22.2090 20.6163 -56.2429 0 -1669.4155087 2.859E-9 2.385E-5 30.1757605,-16.0319745,-14.143786,-8.0172202,-4.0778379,-4.1546731 C01 [X(C12H12N2O4S2)] 0.692994 -1.2234172 0.1962617 @ -0.000034527 0.000042911 0.000088347 -0.000040421 0.000091217 0.000024242 0.000053251 0.000012874 -0.000099034 -0.000017017 -0.000026972 0.000001552 0.000006391 -0.000009471 -0.000050576 0.000045033 -0.000045659 0.000033401 -0.000009451 -0.000004391 -0.000004994 -0.000000691 -0.000006874 0.000003017 -0.000005830 -0.000030927 0.000026511 0.000036159 -0.000008538 -0.000015634 0.000023495 -0.000015146 0.000013251 0.000001535 -0.000014833 -0.000000644 -0.000012624 -0.000002292 0.000002985 -0.000013201 -0.000009577 -0.000020871 -0.000024062 0.000004901 0.000006493 0.000008824 0.000018920 -0.000006403 0.000006204 0.000000102 0.000002611 0.000000366 -0.000012357 -0.000000315 0.000011962 0.000007169 0.000005247 -0.000016908 0.000006810 -0.000012658 -0.000032795 -0.000039806 0.000006933 -0.000004600 0.000016540 -0.000006250 0.000003568 0.000009783 -0.000002000 0.000001146 -0.000002655 -0.000006340 0.000014510 0.000012010 0.000004750 -0.000002232 0.000002120 0.000001816 0.000002382 -0.000001115 0.000006213 0.000001719 0.000002286 -0.000008010 -0.000007223 -0.000005633 -0.000000281 -0.000000862 -0.000001778 0.000001070 0.000001677 0.000007019 0.000002261 0.000004222 0.000003364 0.000003312 300.2693999999998 AuxInfo=1/0/N:20,18,19,16,17,13,14,12,11,15,10,9,8,7,5,6,3,4,2,1/E:(2,3)(6,7)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:32SSO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;;s1;s2;s9;s9;s10;s10;s8s11;s12;s15s16;s13;s14;s18s19;s7;s11;s12;s13;s14;s16;s17;s18;s19;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000078163 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H12N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2693999999998 0 1 AuxInfo=1/0/N:20,18,19,16,17,13,14,12,11,15,10,9,8,7,5,6,3,4,2,1/E:(2,3)(6,7)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:32SSO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;;s1;s2;s9;s9;s10;s10;s8s11;s12;s15s16;s13;s14;s18s19;s7;s11;s12;s13;s14;s16;s17;s18;s19;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15098.inp" -scrdir="/scratch/" chk=000078163-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 000078163 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 32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000338 0.000067 0.106206 0.030596 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.923696e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1832.1275653723 240 552 240 81 81 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 32 32 32 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 0 300.2693999999998 AuxInfo=1/0/N:20,18,19,16,17,13,14,12,11,15,10,9,8,7,5,6,3,4,2,1/E:(2,3)(6,7)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:32SSO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;;s1;s2;s9;s9;s10;s10;s8s11;s12;s15s16;s13;s14;s18s19;s7;s11;s12;s13;s14;s16;s17;s18;s19;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.348778 0.000000 1.620634 3.492933 0.000000 1.621002 4.594574 2.826598 0.000000 4.554571 1.629357 5.026738 5.561189 0.000000 3.572277 1.628257 3.358463 5.116913 2.818711 0.000000 1.939950 1.921568 2.816755 2.795803 2.787420 2.950445 0.000000 5.264927 5.608870 5.536114 6.523926 6.253071 4.392537 5.800223 0.000000 1.897185 4.112172 2.904541 2.852786 5.082257 3.796710 3.102737 3.689792 0.000000 4.162076 1.885368 3.769221 5.195331 2.867054 2.879876 2.936482 7.182594 5.449041 0.000000 2.828158 3.948983 3.313337 4.124014 4.909800 3.132196 3.613613 2.439113 1.397710 5.424839 0.000000 2.819767 5.345678 4.012792 3.041931 6.130609 5.160865 4.071769 4.271304 1.404500 6.690990 2.496917 0.000000 5.371187 2.804444 5.123754 6.225118 3.052815 3.980244 3.873846 8.315286 6.664628 1.403173 6.656082 7.845906 0.000000 4.075346 2.839916 3.186488 5.095945 4.151947 3.317108 3.481793 7.371516 5.509931 1.403181 5.531906 6.766327 2.489451 0.000000 4.157606 5.151929 4.678959 5.265771 5.886760 4.205492 4.910520 1.388364 2.413660 6.736582 1.427243 2.882974 7.918445 6.895272 0.000000 4.128758 6.263441 5.170145 4.455873 6.919285 5.845999 5.237639 3.741965 2.386348 7.768694 2.840645 1.416721 8.920410 7.894117 2.470439 0.000000 4.652619 6.188777 5.442223 5.377120 6.819354 5.464776 5.582345 2.456496 2.755652 7.793751 2.457193 2.462880 8.957360 7.954632 1.429766 1.407857 0.000000 6.337740 4.122962 5.868981 7.073690 4.461653 5.146405 5.034199 9.523194 7.791493 2.402622 7.827299 8.972356 1.414304 2.853150 9.132078 10.108900 10.184544 0.000000 5.295247 4.144691 4.302883 6.112303 5.264028 4.658055 4.739337 8.721489 6.840376 2.398765 6.907530 8.054934 2.846592 1.414378 8.270935 9.225471 9.324755 2.458946 0.000000 6.303056 4.647253 5.528511 7.022306 5.386758 5.418242 5.386816 9.698905 7.863897 2.762565 7.931686 9.061233 2.451822 2.456113 9.282957 10.241301 10.344182 1.414678 1.415480 0.000000 2.469048 2.411379 3.671365 3.069996 2.711013 3.404930 1.051514 5.682184 3.103388 3.743510 3.647793 3.847737 4.491582 4.468459 4.757642 4.897541 5.277065 5.741620 5.720652 6.258749 0.000000 2.939933 3.252795 3.013287 4.468380 4.357539 2.153472 3.401338 2.704755 2.179896 4.641027 1.097070 3.479065 5.887255 4.737049 2.205796 3.937249 3.464075 7.028155 6.108319 7.117984 3.637950 0.000000 2.926709 5.777733 4.241057 2.535339 6.537667 5.839009 4.221549 5.363686 2.185405 6.960661 3.476169 1.092797 8.060926 7.000320 3.975383 2.209339 3.466385 9.119691 8.206211 9.181377 3.998449 4.363438 0.000000 5.752798 2.895411 5.762863 6.573070 2.525039 4.198048 4.021699 8.377668 6.878375 2.176131 6.840818 8.000288 1.094556 3.467991 8.013546 9.004196 9.015217 2.202541 3.940656 3.457907 4.398181 6.124864 8.234216 0.000000 3.411733 2.969443 2.243635 4.549725 4.509020 3.053181 3.333104 6.675694 4.770352 2.184454 4.791301 6.033546 3.473676 1.095409 6.155338 7.137335 7.194140 3.947970 2.198691 3.459070 4.355247 4.036327 6.307191 4.357598 0.000000 4.991730 7.261050 6.097102 5.036555 7.837786 6.921406 6.113688 4.620923 3.387769 8.756866 3.935664 2.172476 9.879437 8.885263 3.456570 1.095081 2.167187 11.064334 10.195643 11.203342 5.701266 5.032324 2.543984 9.936040 8.131179 0.000000 5.748961 7.146181 6.503102 6.432494 7.679806 6.346925 6.630065 2.698448 3.852028 8.795608 3.450547 3.449236 9.937419 8.980240 2.187078 2.169902 1.096400 11.185522 10.354204 11.368912 6.269918 4.375167 4.368535 9.952341 8.219700 2.487429 0.000000 7.317125 4.977454 6.934745 7.974876 5.028889 6.064557 5.895521 10.441092 8.757908 3.400697 8.797147 9.908385 2.173290 3.947834 10.075659 11.038616 11.118261 1.094693 3.450926 2.182848 6.504136 8.005803 10.031033 2.537780 5.042614 11.977623 12.106142 0.000000 5.659506 5.009863 4.456438 6.409805 6.254354 5.322213 5.443073 9.118847 7.213542 3.396115 7.307123 8.394925 3.941152 2.170520 8.659902 9.569518 9.690663 3.450476 1.094621 2.183158 6.469049 6.535356 8.516829 5.035192 2.526874 10.522276 10.716985 4.355154 0.000000 7.268377 5.742458 6.423888 7.897991 6.441419 6.475558 6.428539 10.729898 8.877179 3.857845 8.966911 10.056062 3.441298 3.444714 10.323019 11.258556 11.382422 2.175875 2.176955 1.095281 7.305460 8.150697 10.135301 4.364725 4.363181 12.210216 12.411346 2.509863 2.510647 0.000000 6.189240 6.566964 6.508900 7.363532 7.104029 5.362266 6.741778 1.015838 4.510871 8.173355 3.366625 4.872679 9.277824 8.382620 2.100758 4.077152 2.677827 10.500868 9.728906 10.698687 6.548019 3.718151 5.955601 9.296045 7.686352 4.783848 2.488271 11.401805 10.118929 11.729326 0.000000 5.334229 5.178492 5.391622 6.747010 5.855391 3.801302 5.687355 1.016637 4.028383 6.662754 2.646352 4.869075 7.766538 6.853123 2.097633 4.563762 3.378184 8.937672 8.166646 9.109936 5.679009 2.478045 5.941959 7.850677 6.211117 5.513947 3.711256 9.843150 8.578132 10.125006 1.744802 0.000000 C12H12N2O4S2 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 0 300.2693999999998 AuxInfo=1/0/N:20,18,19,16,17,13,14,12,11,15,10,9,8,7,5,6,3,4,2,1/E:(2,3)(6,7)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:32SSO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;;s1;s2;s9;s9;s10;s10;s8s11;s12;s15s16;s13;s14;s18s19;s7;s11;s12;s13;s14;s16;s17;s18;s19;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5769396 0.1604119 0.1452127 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= 11628 NPrTT= 58424 LenC2= 9811 LenP2D= 29956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.45D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 226 226 227 227 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1668.38942540249 -1668.54671469635 -0.157289293856 -1667.17453655194 1.372178144408 -1668.14241943458 -0.967882882635 -1669.15447992120 -1.012060486622 -1667.91901325360 1.235466667601 -1669.08937241780 -1.170359164197 -1669.19007290189 -0.100700484099 -1669.38660205622 -0.196529154322 -1669.40647238402 -0.019870327806 -1669.41409569658 -0.007623312562 -1669.41524320472 -0.001147508131 -1669.41538679636 -0.000143591648 -1669.41542385149 -0.000037055126 -1669.41542608290 -0.000002231408 -1669.41542408751 0.000001995389 -1669.41541451052 0.000009576985 -1669.41542480589 -0.000010295372 -1669.41542471106 0.000000094830 -1669.41542499331 -0.000000282248 -1669.41542504186 -0.000000048549 -1669.41542504500 -0.000000003139 -1669.41542504556 -0.000000000560 -1669.41542504567 -0.000000000114 -1669.41542504570 -0.000000000027 -1669.41542504567 0.000000000033 -1669.41542505 26 1.663189140641e+03 -7.594200665021e+03 2.429468533962e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390986. IVT= 194686 IEndB= 194686 NGot= 939524096 MDV= 521131751 LenX= 521131751 LenY= 521073710 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= 28920 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206066. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.30D-14 1.01D-09 XBig12= 6.63D+02 8.24D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.30D-14 1.01D-09 XBig12= 3.92D+02 2.78D+00. 96 vectors produced by pass 2 Test12= 1.30D-14 1.01D-09 XBig12= 2.28D+00 2.26D-01. 96 vectors produced by pass 3 Test12= 1.30D-14 1.01D-09 XBig12= 2.62D-03 5.37D-03. 84 vectors produced by pass 4 Test12= 1.30D-14 1.01D-09 XBig12= 6.67D-07 5.60D-05. 19 vectors produced by pass 5 Test12= 1.30D-14 1.01D-09 XBig12= 7.53D-11 1.01D-06. 3 vectors produced by pass 6 Test12= 1.30D-14 1.01D-09 XBig12= 1.51D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 490 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.126 1.946 191.414 -5.511 1.322 154.689 524.860 -25.315 508.725 0.939 19.034 431.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2450.100S 2017-06-13T14:27:59.000+02:00 -88.31530 -88.31348 -18.78424 -18.78328 -18.78313 -18.78108 -14.05818 -14.02865 -9.98048 -9.97177 -9.96965 -9.94162 -9.93716 -9.93558 -9.93459 -9.93377 -9.93282 -9.92890 -9.92877 -9.92777 -7.90624 -7.90438 -5.92604 -5.92469 -5.92429 -5.92324 -5.92252 -5.92159 -0.99399 -0.98605 -0.89853 -0.89644 -0.86508 -0.81567 -0.80981 -0.79662 -0.72598 -0.71675 -0.70676 -0.69200 -0.65353 -0.63226 -0.57999 -0.57775 -0.56714 -0.55388 -0.51255 -0.49942 -0.49631 -0.46875 -0.46336 -0.45579 -0.44568 -0.43753 -0.43250 -0.42432 -0.41559 -0.41116 -0.40669 -0.40292 -0.39822 -0.36969 -0.35651 -0.35529 -0.34682 -0.34062 -0.33337 -0.31804 -0.29941 -0.27332 -0.26951 -0.26625 -0.26487 -0.26216 -0.25613 -0.25497 -0.25256 -0.24944 -0.24666 -0.24247 -0.19855 -0.13517 -0.09720 -0.08805 -0.08083 -0.06458 -0.04968 -0.04192 -0.03583 -0.01476 -0.00298 0.00014 0.02577 0.04508 0.06954 0.07776 0.08323 0.09023 0.10256 0.11119 0.11547 0.12239 0.12625 0.14404 0.14469 0.16455 0.17372 0.18339 0.19635 0.20272 0.20348 0.20913 0.24303 0.25255 0.25719 0.25952 0.25991 0.27902 0.28375 0.29570 0.31052 0.31243 0.31350 0.31905 0.32990 0.33381 0.33590 0.34645 0.35080 0.35243 0.36132 0.36621 0.36834 0.37759 0.38106 0.38422 0.39029 0.39821 0.40334 0.40972 0.41206 0.42291 0.42664 0.43886 0.44486 0.44772 0.45441 0.47320 0.48610 0.48921 0.49525 0.50344 0.54591 0.55682 0.56644 0.57132 0.58379 0.58971 0.59255 0.60248 0.61312 0.61712 0.63209 0.64269 0.65201 0.66527 0.68369 0.68474 0.68816 0.69537 0.70626 0.74189 0.74652 0.76861 0.78384 0.78910 0.79397 0.80318 0.82116 0.85955 0.86259 0.88064 0.88486 0.89646 0.90669 0.92417 0.93208 0.93545 0.95805 0.97664 0.98698 1.00518 1.02207 1.03549 1.04728 1.07033 1.09603 1.11775 1.14099 1.17075 1.17494 1.21952 1.24866 1.29661 1.31975 1.38543 1.41932 1.43470 1.45587 1.47808 1.52208 1.59234 5.02115 5.04383 5.06167 5.08465 5.09367 5.18805 7.26011 7.41526 22.25004 22.25582 22.50417 22.52296 22.52919 22.53712 22.60700 22.62112 22.64685 22.67254 22.74842 22.75684 31.36899 31.47364 41.39932 41.40806 41.43568 41.44089 191.48701 191.65490 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 S S O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H 0.972721 0.937276 -0.528214 -0.496024 -0.521026 -0.533561 -0.618704 -0.693377 -0.027416 0.018233 -0.415030 -0.327885 -0.279311 -0.223900 0.509571 -0.168953 -0.404086 -0.200943 -0.211809 -0.212266 0.340247 0.327831 0.296664 0.293809 0.325007 0.238466 0.227972 0.243878 0.246181 0.238870 0.314139 0.331641 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 19 20 S S O O O O N N C C C C C C C C C C C C 0.972721 0.937276 -0.528214 -0.496024 -0.521026 -0.533561 -0.278457 -0.047598 -0.027416 0.018233 -0.087199 -0.031221 0.014498 0.101107 0.509571 0.069513 -0.176114 0.042935 0.034372 0.026604 0.00000 -6.53564197e-01 -1.17720371e+00 -4.50821248e-01 3.12125941e+02 1.94563887e+00 1.91413844e+02 -5.51141281e+00 1.32206718e+00 1.54689137e+02 -9.3758 -6.0732 -0.0019 0.0018 0.0022 4.5443 23.6019 28.1130 32.2235 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4043 28.0336 32.2108 47.0612 67.8144 105.0706 123.7282 127.2856 142.6287 156.7631 178.0323 189.4700 215.0189 235.6708 243.1353 247.5414 275.4663 314.3041 330.9723 361.0613 386.9203 389.5777 403.8446 409.3599 427.1390 437.9225 450.4023 456.2436 476.2790 500.3294 521.1804 563.8176 600.6199 650.6467 652.5020 675.2877 686.6682 741.2475 763.3225 781.1860 805.2754 816.4816 847.1208 849.4481 873.4314 886.0592 929.3250 937.4352 959.1441 966.3060 972.9767 973.3664 985.4889 1005.7722 1007.1503 1021.2851 1046.8497 1064.8129 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