Gaussian 09 GINC-KIMIK2032 CBGUSER 000110690 EM64L-G09RevD.01 9-Aug-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 194.16719999999992 0 1 AuxInfo=1/0/N:16,15,13,14,11,12,9,10,7,8,4,3,6,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:33NCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s2;s3;s3;s4;s4;s1;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28993.inp" -scrdir="/scratch/" chk=000110690.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 000110690 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 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 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 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 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 2 22 23 3 5 17 4 18 19 6 20 21 7 8 9 10 11 24 12 25 13 26 14 27 15 28 15 29 16 30 16 31 32 33 1.4709 1.0193 1.019 1.5478 1.5168 1.098 1.5395 1.0965 1.1004 1.5073 1.0971 1.0987 1.3824 1.3824 1.387 1.3871 1.3949 1.086 1.3949 1.0833 1.3948 1.0864 1.3949 1.0863 1.3947 1.0861 1.395 1.0861 1.3946 1.0861 1.395 1.086 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 22 1 1 1 3 3 5 2 2 2 4 4 18 3 3 3 6 6 20 2 2 7 4 4 9 5 5 11 5 5 12 6 6 13 6 6 14 7 7 15 8 8 15 9 9 16 10 10 16 11 11 12 13 13 14 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 22 23 23 3 5 17 5 17 17 4 18 19 18 19 19 6 20 21 20 21 21 7 8 8 9 10 10 11 24 24 12 25 25 13 26 26 14 27 27 15 28 28 15 29 29 16 30 30 16 31 31 12 32 32 14 33 33 109.946 110.0548 106.7911 109.5125 109.8008 107.1835 114.7578 106.8571 108.4219 114.678 112.5042 107.376 110.3641 106.8427 104.3329 115.6283 109.9504 108.9463 108.4877 108.5098 104.7559 119.0823 119.0988 121.8189 119.4338 119.4328 121.1334 119.0921 121.4399 119.468 119.0863 123.4103 117.4898 119.4382 121.1203 119.4413 119.4238 121.1042 119.4718 119.9995 120.0071 119.9934 119.9989 120.0362 119.9642 120.0005 120.0073 119.9921 119.9997 120.0065 119.9938 120.0043 120.0029 119.9927 120.0043 120.0084 119.9873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 23 23 23 1 1 1 5 5 5 17 17 17 1 1 3 3 17 17 2 2 2 18 18 18 19 19 19 3 3 20 20 21 21 2 2 8 8 2 2 7 7 4 4 10 10 4 4 9 9 5 5 24 24 5 5 25 25 6 6 26 26 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 5 17 3 5 17 4 18 19 4 18 19 4 18 19 7 8 7 8 7 8 6 20 21 6 20 21 6 20 21 9 10 9 10 9 10 11 24 11 24 12 25 12 25 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 16 30 16 30 16 31 16 31 12 32 12 32 11 32 11 32 14 33 14 33 13 33 13 33 -64.4469 62.4089 179.9832 178.1896 -54.9546 62.6197 -169.562 63.2171 -51.0139 66.4382 -60.7827 -175.0137 -53.7843 178.9948 64.7639 86.1717 -93.8458 -149.9817 30.0009 -30.6284 149.3541 173.3033 -63.4468 50.8266 -58.3911 64.8588 179.1322 54.4553 177.7052 -68.0214 -89.9767 90.0045 146.0069 -34.012 32.7316 -147.2872 179.9903 -0.0916 0.0083 179.9264 -179.9868 1.3875 -0.0048 -178.6305 179.9831 0.1357 0.0022 -179.8452 -179.981 -0.1476 -0.0002 179.8332 -0.0074 179.9571 -179.9272 0.0374 0.0005 -179.7005 178.7073 -0.9937 -0.0014 -179.9619 179.8486 -0.112 -0.0027 179.9499 -179.8388 0.1137 0.0033 179.923 -179.9612 -0.0415 0.0002 -179.9195 179.7014 -0.2183 -0.0014 -179.9773 179.9591 -0.0167 0.0035 179.9793 -179.9491 0.0268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43165 LenC2= 7672 LenP2D= 25354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.53D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00249 0.00276 0.00353 0.00670 0.01592 0.01660 0.01974 0.02156 0.02157 0.02157 0.02158 0.02159 0.02160 0.02175 0.02179 0.02192 0.02202 0.02213 0.02220 0.02240 0.02252 0.02255 0.03023 0.03471 0.04139 0.04473 0.04797 0.05417 0.05523 0.06493 0.08567 0.09102 0.12377 0.12770 0.15700 0.15908 0.15967 0.15999 0.16000 0.16000 0.16001 0.16002 0.16005 0.16012 0.16020 0.16118 0.17082 0.19479 0.21370 0.22001 0.22008 0.22018 0.22036 0.22590 0.23165 0.23550 0.24736 0.25060 0.28256 0.28517 0.31579 0.32536 0.33676 0.33864 0.34050 0.34105 0.34281 0.35223 0.35238 0.35266 0.35269 0.35270 0.35271 0.35275 0.35281 0.35366 0.35724 0.35997 0.42330 0.42580 0.42916 0.43203 0.44239 0.44503 0.46253 0.46485 0.46501 0.46732 0.47504 0.47679 0.49219 0.51521 RFO step: Lambda=-4.99013622D-08. 1 2 3 0.00110993 0.00000121 0.00000000 0.00000118 0.00000010 0.00000010 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 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 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 2.80651 1.94151 1.94059 2.92976 2.90997 2.09612 2.93273 2.09764 2.09052 2.87596 2.09064 2.09433 2.67798 2.68445 2.68212 2.68176 2.67372 2.07449 2.66702 2.07491 2.67032 2.07415 2.67119 2.07403 2.67023 2.07131 2.67622 2.07178 2.67297 2.07150 2.67264 2.07156 2.07075 2.07098 1.97322 1.97637 1.93577 1.88948 1.98992 1.86510 1.96174 1.87403 1.87775 1.98489 1.91332 1.87707 1.90331 1.91713 1.86426 1.95449 1.90454 1.89386 1.92212 1.92023 1.86625 2.10740 2.10976 2.06584 2.10939 2.10840 2.06492 2.11242 2.08174 2.08902 2.10973 2.08919 2.08426 2.11156 2.08217 2.08945 2.11119 2.08087 2.09110 2.09505 2.09333 2.09480 2.09789 2.09345 2.09185 2.09662 2.09271 2.09384 2.09677 2.09263 2.09377 2.08542 2.09974 2.09802 2.08530 2.09889 2.09899 -0.92441 1.27283 -2.93811 3.13830 -0.94763 1.12460 -3.00245 1.14512 -0.87556 1.06708 -1.06853 -3.08922 -0.99459 -3.13020 1.13230 2.09408 -1.02714 -2.03040 1.13156 0.02906 -3.09216 3.12282 -1.02770 0.99989 -1.01924 1.11343 3.14102 1.01830 -3.13222 -1.10463 -1.50181 1.60615 2.65879 -0.51644 0.60590 -2.56932 -3.12044 0.01904 0.00129 3.14077 3.12401 -0.01603 0.00231 -3.13773 3.10755 -0.03889 -0.00123 3.13552 -3.10680 0.04164 0.00200 -3.13275 -0.00308 3.13834 3.14063 -0.00113 -0.00413 3.13926 3.13592 -0.00388 -0.00050 3.13683 -3.13722 0.00011 -0.00105 -3.13706 3.13366 -0.00236 0.00126 3.14135 -3.14016 -0.00007 0.00230 -3.13779 -3.14109 0.00201 0.00148 3.13827 -3.13585 0.00094 -0.00071 -3.13750 3.13530 -0.00149 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00004 0.00000 -0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00006 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00008 -0.00008 -0.00004 -0.00005 -0.00001 0.00007 0.00003 0.00002 0.00002 -0.00002 0.00000 0.00006 -0.00006 -0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00001 0.00004 -0.00001 0.00003 -0.00002 0.00004 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00016 0.00028 0.00034 -0.00017 -0.00011 0.00017 0.00022 -0.00014 0.00002 0.00004 0.00000 0.00006 0.00004 -0.00011 -0.00004 -0.00008 -0.00005 0.00002 0.00011 0.00006 -0.00007 0.00007 -0.00009 0.00002 -0.00007 0.00003 0.00004 -0.00004 -0.00006 0.00010 0.00001 0.00008 -0.00010 -0.00002 0.00003 -0.00001 -0.00003 0.00003 0.00000 0.00002 0.00007 -0.00009 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00298 0.00306 0.00313 0.00212 0.00220 0.00228 0.00030 0.00022 0.00023 0.00040 0.00032 0.00034 0.00034 0.00026 0.00027 -0.00013 0.00008 -0.00027 -0.00006 -0.00030 -0.00009 -0.00089 -0.00083 -0.00093 -0.00083 -0.00078 -0.00088 -0.00092 -0.00086 -0.00096 0.00040 0.00038 0.00043 0.00042 0.00041 0.00040 0.00020 0.00019 0.00000 -0.00001 -0.00018 -0.00014 0.00002 0.00006 -0.00005 -0.00010 -0.00004 -0.00008 0.00006 0.00001 0.00005 -0.00001 0.00003 0.00003 0.00004 0.00005 -0.00006 -0.00002 -0.00011 -0.00007 0.00000 -0.00004 0.00005 0.00001 -0.00002 -0.00003 0.00004 0.00003 -0.00007 -0.00013 -0.00008 -0.00013 0.00009 0.00014 0.00005 0.00010 0.00002 0.00007 0.00006 0.00012 -0.00001 -0.00006 0.00000 -0.00005 0.00002 -0.00002 -0.00002 -0.00001 0.00007 0.00005 0.00000 -0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00013 0.00007 0.00000 -0.00005 0.00003 0.00000 0.00000 -0.00005 -0.00001 -0.00001 0.00001 -0.00001 -0.00007 0.00000 0.00007 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00013 0.00015 0.00006 0.00020 -0.00002 0.00000 0.00000 -0.00013 -0.00006 -0.00003 0.00016 0.00003 -0.00009 -0.00003 -0.00003 0.00007 0.00001 -0.00005 0.00000 -0.00002 -0.00002 0.00005 -0.00008 0.00003 -0.00006 0.00002 0.00004 0.00000 0.00006 -0.00006 -0.00002 0.00005 -0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00117 0.00132 0.00123 0.00085 0.00100 0.00091 -0.00023 -0.00021 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0.00001 0.00015 0.00009 -0.00005 -0.00014 -0.00007 0.00000 -0.00004 -0.00003 0.00011 0.00004 -0.00009 0.00012 -0.00017 0.00005 -0.00013 0.00005 0.00007 -0.00004 0.00000 0.00004 -0.00001 0.00014 -0.00013 -0.00004 0.00006 -0.00003 -0.00005 0.00007 -0.00002 0.00003 0.00004 -0.00007 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00415 0.00438 0.00436 0.00297 0.00320 0.00319 0.00007 0.00000 -0.00005 0.00004 -0.00002 -0.00007 0.00014 0.00008 0.00003 -0.00026 -0.00008 -0.00014 0.00004 -0.00037 -0.00019 -0.00052 -0.00041 -0.00055 -0.00034 -0.00024 -0.00038 -0.00053 -0.00043 -0.00057 0.00087 0.00087 0.00084 0.00084 0.00086 0.00086 0.00027 0.00018 0.00009 0.00000 -0.00022 -0.00007 -0.00005 0.00010 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 -0.00002 0.00003 -0.00002 -0.00006 -0.00003 0.00003 0.00006 -0.00003 -0.00002 -0.00018 -0.00017 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 -0.00002 -0.00011 -0.00005 -0.00014 0.00006 0.00016 0.00005 0.00014 0.00003 0.00006 0.00003 0.00006 -0.00002 -0.00005 -0.00003 -0.00006 2.80643 1.94141 1.94050 2.92970 2.90999 2.09615 2.93280 2.09764 2.09055 2.87596 2.09065 2.09433 2.67791 2.68446 2.68212 2.68173 2.67375 2.07447 2.66707 2.07485 2.67035 2.07413 2.67122 2.07400 2.67020 2.07131 2.67625 2.07178 2.67297 2.07150 2.67264 2.07156 2.07075 2.07098 1.97350 1.97680 1.93617 1.88951 1.98979 1.86527 1.96196 1.87375 1.87771 1.98491 1.91347 1.87716 1.90326 1.91698 1.86420 1.95448 1.90450 1.89383 1.92223 1.92027 1.86617 2.10752 2.10959 2.06589 2.10926 2.10845 2.06500 2.11238 2.08174 2.08906 2.10972 2.08933 2.08413 2.11153 2.08223 2.08942 2.11114 2.08094 2.09108 2.09508 2.09337 2.09473 2.09786 2.09347 2.09186 2.09661 2.09272 2.09384 2.09678 2.09264 2.09375 2.08543 2.09971 2.09804 2.08532 2.09888 2.09898 -0.92026 1.27721 -2.93375 3.14128 -0.94444 1.12779 -3.00238 1.14513 -0.87560 1.06712 -1.06856 -3.08929 -0.99444 -3.13012 1.13233 2.09382 -1.02723 -2.03054 1.13160 0.02869 -3.09235 3.12231 -1.02810 0.99935 -1.01958 1.11319 3.14064 1.01777 -3.13264 -1.10520 -1.50094 1.60702 2.65963 -0.51560 0.60676 -2.56847 -3.12017 0.01922 0.00138 3.14077 3.12379 -0.01610 0.00227 -3.13762 3.10753 -0.03892 -0.00125 3.13548 -3.10676 0.04162 0.00203 -3.13277 -0.00314 3.13831 3.14066 -0.00108 -0.00416 3.13924 3.13573 -0.00405 -0.00050 3.13682 -3.13722 0.00011 -0.00106 -3.13706 3.13370 -0.00230 0.00125 3.14124 -3.14021 -0.00021 0.00236 -3.13763 -3.14104 0.00215 0.00151 3.13833 -3.13582 0.00100 -0.00074 -3.13756 3.13527 -0.00155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000012 0.006307 0.001110 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.230250e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 2 22 23 3 5 17 4 18 19 6 20 21 7 8 9 10 11 24 12 25 13 26 14 27 15 28 15 29 16 30 16 31 32 33 1.4851 1.0274 1.0269 1.5504 1.5399 1.1092 1.5519 1.11 1.1063 1.5219 1.1063 1.1083 1.4171 1.4206 1.4193 1.4191 1.4149 1.0978 1.4113 1.098 1.4131 1.0976 1.4135 1.0975 1.413 1.0961 1.4162 1.0963 1.4145 1.0962 1.4143 1.0962 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 2 2 22 1 1 1 3 3 5 2 2 2 4 4 18 3 3 3 6 6 20 2 2 7 4 4 9 5 5 11 5 5 12 6 6 13 6 6 14 7 7 15 8 8 15 9 9 16 10 10 16 11 11 12 13 13 14 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 22 23 23 3 5 17 5 17 17 4 18 19 18 19 19 6 20 21 20 21 21 7 8 8 9 10 10 11 24 24 12 25 25 13 26 26 14 27 27 15 28 28 15 29 29 16 30 30 16 31 31 12 32 32 14 33 33 113.0571 113.2379 110.9112 108.2593 114.0139 106.8622 112.3991 107.3737 107.5874 113.7258 109.625 107.5484 109.0517 109.8434 106.8145 111.9838 109.1221 108.51 110.1295 110.0211 106.9285 120.7453 120.8806 118.3641 120.8592 120.8023 118.3114 121.0327 119.275 119.6921 120.8788 119.7018 119.4193 120.9836 119.2994 119.7164 120.9622 119.2252 119.8114 120.0378 119.9388 120.0234 120.2001 119.9456 119.8542 120.1277 119.9035 119.9684 120.1361 119.8986 119.9645 119.4859 120.3062 120.2078 119.4789 120.2574 120.2631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 22 22 22 23 23 23 1 1 1 5 5 5 17 17 17 1 1 3 3 17 17 2 2 2 18 18 18 19 19 19 3 3 20 20 21 21 2 2 8 8 2 2 7 7 4 4 10 10 4 4 9 9 5 5 24 24 5 5 25 25 6 6 26 26 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 3 5 17 3 5 17 4 18 19 4 18 19 4 18 19 7 8 7 8 7 8 6 20 21 6 20 21 6 20 21 9 10 9 10 9 10 11 24 11 24 12 25 12 25 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 16 30 16 30 16 31 16 31 12 32 12 32 11 32 11 32 14 33 14 33 13 33 13 -52.965 72.9279 -168.3415 179.8116 -54.2955 64.4351 -172.0275 65.6107 -50.1658 61.1392 -61.2225 -176.9991 -56.9856 -179.3474 64.8761 119.982 -58.8509 -116.3335 64.8336 1.6652 -177.1678 178.9247 -58.8826 57.2896 -58.398 63.7947 179.967 58.3444 -179.4629 -63.2906 -86.0471 92.0258 152.3372 -29.5899 34.7157 -147.2114 -178.7881 1.0911 0.0736 179.9528 178.9927 -0.9184 0.1326 -179.7785 178.0496 -2.2283 -0.0702 179.6519 -178.0064 2.3859 0.1146 -179.4931 -0.1764 179.8137 179.945 -0.0649 -0.2367 179.8663 179.6748 -0.2222 -0.0287 179.7271 -179.7497 0.0061 -0.0602 -179.7405 179.5452 -0.1351 0.0722 179.986 -179.9179 -0.0042 0.1318 -179.782 -179.9711 0.1151 0.0847 179.8096 -179.6709 0.054 -0.0409 -179.7657 179.6393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.16719999999992 AuxInfo=1/0/N:16,15,13,14,11,12,9,10,7,8,4,3,6,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:33NCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s2;s3;s3;s4;s4;s1;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.470889 0.000000 2.465779 1.547803 0.000000 3.858239 2.599119 1.539478 0.000000 2.444551 1.516824 2.581248 3.209160 0.000000 5.027537 3.959023 2.578606 1.507282 4.635675 0.000000 3.220518 2.500062 3.797909 4.230887 1.382424 5.720080 0.000000 3.289487 2.500286 2.923079 3.420120 1.382440 4.612323 2.416084 0.000000 5.653182 4.718064 3.396155 2.500047 5.648533 1.386966 6.647356 5.833723 0.000000 5.821634 4.801584 3.396507 2.500182 5.205374 1.387138 6.368369 4.803848 2.416046 0.000000 4.451388 3.781910 4.928007 5.205313 2.394160 6.633557 1.394896 2.789866 7.680760 7.085844 0.000000 4.501532 3.782025 4.290147 4.570744 2.394112 5.705957 2.789757 1.394906 6.988463 5.720997 2.416017 0.000000 6.893532 6.038346 4.630584 3.781816 6.943407 2.402250 7.990628 6.988813 1.394816 2.789827 8.977274 8.098422 0.000000 7.032336 6.103835 4.630832 3.781895 6.587975 2.402286 7.760130 6.155393 2.789644 1.394892 8.473941 7.033970 2.415934 0.000000 4.975974 4.281235 5.125961 5.347005 2.764411 6.627446 2.415891 2.416094 7.830651 6.804119 1.394742 1.394974 9.025414 8.150849 0.000000 7.501174 6.630176 5.137816 4.281107 7.345626 2.773825 8.477360 7.125437 2.415754 2.416090 9.327266 8.118119 1.394648 1.394972 9.166071 0.000000 2.079248 1.097961 2.141689 2.760240 2.135147 4.145737 2.609374 3.337845 4.677513 5.201075 3.978528 4.490058 6.056576 6.469479 4.743808 6.831439 0.000000 2.779950 2.212929 1.096459 2.178759 2.887083 2.838904 4.246000 2.747880 3.823770 3.223985 5.208454 4.080481 4.861557 4.405405 5.141866 5.101741 3.079597 0.000000 2.607526 2.150348 1.100442 2.136045 3.491544 2.755624 4.607813 3.964472 3.137305 3.739876 5.841884 5.349070 4.312220 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15942 0.83091 0.84739 0.79084 1.04719 1.08397 0.92540 0.30943 0.37724 0.13509 1.17432 0.81401 0.72790 0.62635 0.87455 0.85440 0.87923 0.08631 0.12348 0.16786 1.17428 0.81414 0.72571 0.62736 0.86514 0.91740 0.88537 0.11735 0.17298 0.15741 1.17421 0.81412 0.72088 0.69371 0.87923 0.92526 0.89319 0.08244 0.22027 0.15759 1.17435 0.81389 0.75956 0.34451 0.88177 0.89770 0.83774 -0.05886 -0.14117 -0.01511 1.17436 0.81391 0.75937 0.35397 0.91705 0.89139 0.79956 -0.17907 -0.14479 0.09038 1.17432 0.81403 0.75107 0.53015 0.88667 0.91521 0.84775 0.10465 0.20384 0.19967 1.17431 0.81399 0.75075 0.52787 0.89482 0.90358 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-94.8808 0.0859 1.8166 7.7824 6.0951 -3.1602 -2.9349 0.0859 1.8166 7.7824 -11.1752 -38.5647 -2.8814 5.0423 1.8855 15.1980 12.2992 1.7226 5.4075 -10.0329 -5230.9570 -1072.8398 -389.8541 -26.0753 113.0519 -29.9354 59.6907 -11.2387 -9.4339 -997.8713 -1030.8656 -231.0529 48.1503 1.0361 9.4653 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 0 194.16719999999992 AuxInfo=1/0/N:16,15,13,14,11,12,9,10,7,8,4,3,6,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:33NCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s2;s3;s3;s4;s4;s1;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.485139 0.000000 2.460099 1.550361 0.000000 3.866103 2.597752 1.551932 0.000000 2.537379 1.539890 2.567945 3.117557 0.000000 5.002345 3.943205 2.548129 1.521894 4.520416 0.000000 3.633842 2.571129 3.638492 3.738888 1.417125 5.211150 0.000000 3.141974 2.575790 3.198899 3.828397 1.420551 4.977643 2.436996 0.000000 5.652021 4.750439 3.365632 2.558620 5.610266 1.419319 6.262710 6.213915 0.000000 5.808603 4.802499 3.418654 2.557736 5.079855 1.419129 5.826723 5.170489 2.436988 0.000000 4.825995 3.877706 4.838497 4.804911 2.465243 6.172129 1.414872 2.821648 7.339831 6.555281 0.000000 4.463642 3.876921 4.511244 4.869501 2.463270 5.969902 2.818345 1.411328 7.292475 5.971889 2.443806 0.000000 6.875232 6.068177 4.605489 3.861022 6.896774 2.464990 7.595532 7.355871 1.413072 2.820055 8.607858 8.390794 0.000000 7.004746 6.109185 4.644424 3.860659 6.471709 2.464963 7.239676 6.496174 2.819732 1.413531 7.948105 7.269511 2.443334 0.000000 5.167578 4.392521 5.197891 5.291522 2.852775 6.510528 2.449496 2.451174 7.804925 6.623212 1.413024 1.416196 8.973268 7.964347 0.000000 7.477393 6.654283 5.137307 4.375163 7.270022 2.853699 8.023989 7.481864 2.450300 2.450653 8.879535 8.385611 1.414474 1.414301 9.048185 0.000000 2.095636 1.109217 2.158933 2.789334 2.152637 4.194604 2.604681 3.458481 4.796830 5.266161 4.017667 4.615272 6.184810 6.556617 4.842937 6.951913 0.000000 2.751250 2.189011 1.110024 2.182954 2.826095 2.776830 4.091821 2.928359 3.752579 3.198538 5.100970 4.217249 4.781635 4.358996 5.156089 5.037305 3.083766 0.000000 2.591275 2.159086 1.106253 2.190399 3.499010 2.787261 4.527982 4.178714 3.134425 3.825835 5.812444 5.539197 4.315959 4.842586 6.239966 5.049534 2.488336 1.779434 0.000000 4.215905 2.831230 2.181126 1.106319 2.755205 2.167711 3.198484 3.308918 3.424259 2.697426 4.027826 4.110535 4.605228 4.092688 4.426193 4.876326 3.126051 2.531429 3.097436 0.000000 4.115091 2.809891 2.174587 1.108272 3.445389 2.167798 3.745847 4.455736 2.719646 3.407459 4.903299 5.461230 4.107595 4.593558 5.656171 4.877387 2.543982 3.089649 2.529700 1.779392 0.000000 1.027405 2.111015 2.648995 4.155569 2.900452 5.104774 4.188160 3.037045 5.823584 5.705742 5.233430 4.361733 6.927558 6.828299 5.308583 7.376985 2.977742 2.510803 2.805031 4.462201 4.634705 0.000000 1.026918 2.112740 3.388551 4.680188 2.766751 5.923170 3.610829 3.383058 6.587229 6.735811 4.702709 4.528170 7.847620 7.973014 5.089315 8.471620 2.458850 3.700180 3.563973 4.913435 4.815254 1.692119 0.000000 3.861547 2.765560 3.845850 3.808533 2.175964 5.307890 1.097775 3.432786 6.173580 6.132251 2.178463 3.916115 7.554733 7.521336 3.441828 8.148969 2.333590 4.545459 4.568001 3.455943 3.492067 4.614072 3.801445 0.000000 3.000698 2.779450 3.079116 3.970432 2.183856 4.898842 3.435306 1.097993 6.091892 4.980183 3.919596 2.172506 7.126211 6.200065 3.441774 7.177286 3.835606 2.479149 3.937732 3.642088 4.756965 2.548770 3.411156 4.344421 0.000000 5.445100 4.601718 3.417683 2.759610 5.637472 2.178048 6.199920 6.448510 1.097590 3.432648 7.389863 7.594854 2.176956 3.917308 8.019015 3.442566 4.424734 4.063717 2.976394 3.754235 2.525490 5.774104 6.317804 5.939130 6.400367 0.000000 5.731365 4.696637 3.510134 2.756944 4.655688 2.177019 5.388560 4.519326 3.432113 1.097530 5.930932 5.145680 3.917561 2.178344 5.824455 3.443423 5.289818 3.107891 4.175241 2.481964 3.724619 5.561363 6.591064 5.860807 4.364151 4.340029 0.000000 5.723306 4.749932 5.726704 5.534689 3.454388 6.895098 2.179731 3.917721 8.003755 7.319180 1.096088 3.439172 9.280120 8.695562 2.178977 9.592094 4.692182 6.088672 6.661651 4.749264 5.470790 6.221446 5.523703 2.505676 5.015675 7.994740 6.723754 0.000000 5.177371 4.751556 5.232607 5.635853 3.453810 6.572294 3.914679 2.176823 7.928232 6.370560 3.437757 1.096340 8.921243 7.566996 2.180218 8.767196 5.587582 4.738187 6.236782 4.874604 6.343162 4.885255 5.261345 5.012451 2.497939 8.331540 5.453764 4.346236 0.000000 7.536149 6.813796 5.402251 4.735217 7.763740 3.454475 8.435134 8.307653 2.177817 3.916226 9.508895 9.390020 1.096191 3.438184 9.950298 2.179776 6.825169 5.662309 4.945119 5.557250 4.813068 7.633614 8.493788 8.298221 8.072508 2.503654 5.013724 10.148048 9.951125 0.000000 7.745624 6.878810 5.461387 4.734716 7.082985 3.454465 7.858797 6.916318 3.915933 2.178202 8.425469 7.545716 3.438211 1.096221 8.283136 2.179603 7.416958 5.019173 5.747707 4.790887 5.539589 7.473107 8.699248 8.244056 6.573697 5.013506 2.505597 9.180942 7.701070 4.346329 0.000000 6.229657 5.488289 6.260351 6.273594 3.948565 7.426782 3.444454 3.444364 8.750209 7.425744 2.181763 2.183568 9.875200 8.720444 1.095793 9.866930 5.917202 6.168854 7.315681 5.341978 6.637791 6.331788 6.101512 4.348783 4.345507 9.007684 6.554705 2.514417 2.513286 10.873369 8.946053 0.000000 8.492471 7.723479 6.194539 5.471057 8.344965 3.949612 9.110919 8.502939 3.444474 3.444880 9.940819 9.379344 2.182651 2.182556 10.067793 1.095917 8.029144 6.041554 6.053769 5.952416 5.953549 8.346542 9.497685 9.241879 8.150174 4.348440 4.349617 10.649071 9.702200 2.514265 2.514136 10.857607 0.000000 1.0274963 0.2374977 0.2167552 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 8515 NPrTT= 43165 LenC2= 7681 LenP2D= 25327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.00D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -635.356118283704 -635.464757521933 -0.108639238229 -635.644674657966 -0.179917136034 -635.646018815708 -0.001344157742 -635.650593456907 -0.004574641199 -635.650784117960 -0.000190661053 -635.650803225750 -0.000019107790 -635.650654691279 0.000148534471 -635.650655257331 -0.000000566052 -635.650655228290 0.000000029042 -635.650655409796 -0.000000181506 -635.650655415651 -0.000000005854 -635.650655416343 -0.000000000692 -635.650655416370 -0.000000000027 -635.650655416380 -0.000000000010 -635.650655416 15 6.332292989415e+02 -3.454757997816e+03 1.196572113065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.05806571e-01 -3.20210848e-01 -1.79554834e-02 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 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 -0.002556405 0.010644104 -0.006334948 -0.011395054 -0.004348161 0.001269677 -0.005699951 0.010776563 0.003685965 0.009267877 -0.005574192 0.007524817 -0.033473454 0.020626275 0.001020028 0.032968356 0.008719619 0.002750991 0.015068978 -0.000866999 0.010596462 0.005599496 -0.021502108 -0.010799590 -0.011531978 0.010087998 0.004003648 -0.004487295 -0.012497398 -0.008304228 0.011389396 0.002961706 0.007867991 0.000323340 -0.009531834 -0.007433248 -0.009038820 0.008727147 0.003846352 -0.002927684 -0.010789351 -0.006651817 0.009325052 -0.011206387 0.001437130 -0.013261056 -0.003116646 -0.002511756 -0.000574917 0.004119911 0.005465587 0.002374583 -0.005267393 -0.005929714 0.000530520 0.006321675 -0.001307013 0.005238167 -0.005682419 -0.000561752 0.001853187 0.005872306 0.004319164 -0.002724750 -0.002924204 -0.011420828 0.008410191 0.007604508 0.003224388 -0.001792894 0.006729508 0.003988696 -0.008296711 0.002997116 -0.002273694 0.003839717 0.004888347 0.003340478 0.006313693 -0.003329776 -0.000699839 0.005462558 0.000181976 0.004354861 -0.000472746 -0.006158778 -0.003395337 -0.005248740 0.004063891 0.002144455 -0.002230988 -0.005899992 -0.003203767 0.004363578 -0.005116626 0.000999523 -0.006615244 -0.001510386 -0.001012682 0.033473454 0.008411088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -635.665806051871 -635.665837038248 -0.000030986377 -635.665837069519 -0.000000031271 -635.665837170755 -0.000000101236 -635.665837191866 -0.000000021111 -635.665837193946 -0.000000002080 -635.665837194042 -0.000000000096 -635.665837194046 -0.000000000004 -635.665837194038 0.000000000008 -635.665837194 9 6.321843998290e+02 -3.432667334108e+03 1.186209048057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 -13.972953 -9.932003 -9.910243 -9.908450 -9.907893 -9.907318 -9.906258 -9.905689 -9.904364 -9.900856 -9.900805 -9.899646 -9.897858 -9.897823 -9.893794 -9.892640 -0.809633 -0.771225 -0.770453 -0.712390 -0.683588 -0.674309 -0.667142 -0.654032 -0.596950 -0.555939 -0.544040 -0.539149 -0.518972 -0.508469 -0.463105 -0.453140 -0.438125 -0.418849 -0.409391 -0.405477 -0.399989 -0.387214 -0.379686 -0.372680 -0.366974 -0.361631 -0.344058 -0.338638 -0.322029 -0.318083 -0.306727 -0.302880 -0.295694 -0.293462 -0.282613 -0.281783 -0.227231 -0.225286 -0.219556 -0.210421 -0.177202 -0.040971 -0.036866 -0.031892 -0.029683 0.063098 0.091429 0.092488 0.094601 0.096264 0.104763 0.110994 0.125112 0.132001 0.135054 0.137511 0.141484 0.144781 0.149847 0.155561 0.164683 0.168613 0.172793 0.183889 0.185604 0.189677 0.208573 0.212326 0.217920 0.223027 0.237419 0.244600 0.247971 0.267442 0.272829 0.284553 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15.956318 15.954775 15.954993 15.956201 15.955765 15.956372 15.954512 15.955478 15.956623 15.957215 1.666985 1.476313 1.550388 1.473250 1.628832 1.603315 1.602601 1.591217 1.566498 1.400467 1.461144 1.432234 1.466300 1.331678 1.002813 1.006507 1.235821 1.195706 1.340214 1.273997 1.351233 1.277500 1.266578 1.195489 1.196684 1.234485 1.236189 1.204801 1.058617 1.253415 1.234896 1.158196 1.380337 1.352169 1.420507 1.212707 1.131136 1.201802 1.131527 1.222388 1.676012 1.374865 1.427371 1.367268 1.433800 1.199511 1.361912 1.260530 1.427032 1.191510 1.204758 1.295324 1.106411 1.144832 1.130081 1.195235 1.149259 1.256554 1.242857 1.194691 1.214806 1.323189 1.472192 1.463386 1.290970 1.160288 1.245849 1.200204 1.193554 1.494459 1.162638 1.082563 1.362711 1.221004 1.252869 1.375644 1.261601 1.260838 1.511844 1.294833 1.446252 1.426348 1.424977 1.669876 1.552291 1.575994 1.803435 1.679590 1.831740 1.594635 1.653092 1.523727 1.616172 1.797195 2.042339 1.822380 1.603631 1.648455 2.022008 1.908013 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0.26744 0.27283 0.28455 0.28546 0.28702 0.30195 0.30362 0.31258 0.32252 0.33013 0.33587 0.33955 0.34747 0.35184 0.35566 0.36149 0.36905 0.37039 0.37897 0.38060 0.39054 0.39723 0.40212 0.40638 0.41207 0.41634 0.42414 0.43421 0.43741 0.44412 0.45647 0.46300 0.47461 0.48930 0.49165 0.49883 0.51860 0.52040 0.53589 0.55354 0.56295 0.58440 0.60106 0.60904 0.61767 0.62829 0.63433 0.63783 0.65295 0.65848 0.67635 0.70220 0.72351 0.73430 0.76246 0.76833 0.78300 0.83824 0.89919 0.90394 0.91703 0.92224 0.92955 0.93230 0.95386 0.98589 0.98637 0.99705 1.02807 1.03669 1.04664 1.07233 1.07832 1.11231 1.12302 1.12912 1.16312 1.18267 1.20802 1.22028 1.23665 1.27273 1.31978 1.33060 1.33766 1.41336 1.45096 1.50062 1.53340 22.29829 22.35355 22.52391 22.54580 22.55635 22.55964 22.60126 22.64434 22.65809 22.68039 22.68297 22.68930 22.69738 22.77832 22.78428 31.49205 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 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 -13.97295 -9.93200 -9.91024 -9.90845 -9.90789 -9.90732 -9.90626 -9.90569 -9.90436 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16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15936 0.83108 0.83654 0.78557 1.04386 1.10412 0.91524 0.29205 0.42440 0.16021 1.17437 0.81403 0.72690 0.62612 0.87330 0.85401 0.85827 0.08782 0.12656 0.16507 1.17433 0.81415 0.72705 0.62668 0.85717 0.91583 0.87537 0.10353 0.17680 0.14998 1.17425 0.81414 0.71960 0.70716 0.87346 0.92094 0.88388 0.09454 0.22081 0.15039 1.17445 0.81394 0.75772 0.39870 0.82093 0.85611 0.89300 0.05926 -0.06942 -0.22967 1.17443 0.81395 0.75750 0.39741 0.90446 0.89043 0.77468 -0.17519 -0.17962 0.13435 1.17440 0.81406 0.75203 0.55192 0.82926 0.87890 0.90339 0.17790 0.19856 0.16376 1.17438 0.81403 0.75017 0.54852 0.83416 0.86883 0.91092 0.19766 0.11202 0.19703 1.17440 0.81405 0.75172 0.55077 0.91523 0.90389 0.79161 0.03932 0.21549 0.25057 1.17440 0.81404 0.75162 0.55359 0.92562 0.89824 0.78613 0.13849 0.14167 0.23538 1.17442 0.81415 0.75569 0.52179 0.82760 0.86299 0.91096 0.17371 0.05201 0.13176 1.17442 0.81414 0.75514 0.52771 0.82196 0.87581 0.90501 0.12813 0.14560 0.08938 1.17442 0.81415 0.75556 0.52002 0.92581 0.89788 0.77850 0.07911 0.07284 0.21191 1.17442 0.81415 0.75561 0.51849 0.91328 0.90800 0.78067 -0.02219 0.15078 0.23393 1.17442 0.81418 0.75466 0.53503 0.83455 0.87889 0.88919 0.19618 0.15608 0.01229 1.17442 0.81418 0.75436 0.53313 0.93251 0.88759 0.78317 0.12835 0.02453 0.21252 0.51786 0.26684 0.51396 0.27997 0.51161 0.24414 0.51234 0.25741 0.51254 0.29040 0.50344 0.23172 0.50259 0.23049 0.51609 0.25158 0.51654 0.25790 0.51632 0.25239 0.51614 0.24987 0.51618 0.25860 0.51628 0.26020 0.51643 0.26154 0.51644 0.26171 0.51590 0.25597 0.51615 0.25801 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 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 -0.552415 -0.306449 -0.420900 -0.559169 0.524988 0.507586 -0.444177 -0.407735 -0.407049 -0.419178 -0.225090 -0.237298 -0.230191 -0.227132 -0.245473 -0.244770 0.215299 0.206077 0.244241 0.230249 0.197063 0.264837 0.266915 0.232336 0.225556 0.231287 0.233995 0.225226 0.223520 0.222035 0.221848 0.228124 0.225844 0.00000 4.47629599e-01 -2.57313741e-01 -1.21978289e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1378 -0.6540 -0.3100 1.3485 -89.4569 -95.0205 -92.0093 -1.9812 1.0241 5.8424 2.7053 -2.8582 0.1529 -1.9812 1.0241 5.8424 -37.5045 -32.6709 -9.0177 2.2887 -10.3362 5.4564 27.1185 2.5046 3.9985 -12.1216 -5176.8268 -1104.5097 -494.4414 -20.2387 148.2599 28.6856 89.8867 81.6761 25.1803 -950.9110 -1000.3502 -256.6568 39.8425 17.8367 9.9958 0 -635.6658372 3.811E-9 2.61E-5 2.0113408,-2.1250288,0.113688,-1.4729823,0.7613746,4.343713 C01 [X(C15H17N1)] 0.4476296 -0.2573137 -0.1219783 @ 0.000057125 -0.000017749 -0.000009471 -0.000053698 -0.000028143 -0.000051232 0.000066740 0.000024626 -0.000015384 -0.000037424 0.000003026 0.000010010 0.000078908 0.000022582 0.000132488 -0.000023916 -0.000031204 -0.000020576 -0.000048588 0.000036602 -0.000045164 -0.000041350 0.000017794 -0.000033781 0.000034520 0.000025457 0.000003780 0.000042526 0.000011500 0.000016564 0.000021113 -0.000032603 -0.000016350 -0.000009098 -0.000010822 -0.000032912 -0.000015791 0.000003589 -0.000005868 -0.000016659 -0.000003948 -0.000002583 0.000009940 0.000012358 0.000055623 0.000001365 -0.000007398 -0.000004099 -0.000027341 0.000005437 0.000002771 -0.000018183 -0.000000753 0.000001800 -0.000014178 -0.000005272 -0.000010038 0.000009479 0.000003362 0.000004357 0.000007314 -0.000000788 0.000002513 -0.000012965 0.000010604 0.000010157 -0.000012503 -0.000006947 -0.000013560 0.000000405 -0.000002721 -0.000002383 0.000019238 -0.000024400 0.000008559 -0.000008556 -0.000000802 -0.000010623 -0.000009974 -0.000000142 0.000001026 -0.000000924 0.000001773 0.000007665 0.000002152 -0.000007378 0.000014450 -0.000002517 0.000000849 -0.000008265 -0.000002298 -0.000002663 0.000004146 0.000004731 0.000004104 0.000011182 0.000000406 0.000000069 -0.000004798 194.16719999999992 AuxInfo=1/0/N:16,15,13,14,11,12,9,10,7,8,4,3,6,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:33NCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s2;s3;s3;s4;s4;s1;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000110690 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.16719999999992 0 1 AuxInfo=1/0/N:16,15,13,14,11,12,9,10,7,8,4,3,6,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:33NCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s2;s3;s3;s4;s4;s1;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25693.inp" -scrdir="/scratch/" chk=000110690-Freq.chk nprocshared=8 mem=21GB #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 000110690 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 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 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 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 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| 0.000167 0.000051 0.093380 0.030180 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.917913e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 978.6080484945 194 452 194 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.16719999999992 AuxInfo=1/0/N:16,15,13,14,11,12,9,10,7,8,4,3,6,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:33NCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s2;s3;s3;s4;s4;s1;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.485139 0.000000 2.460099 1.550361 0.000000 3.866104 2.597752 1.551932 0.000000 2.537379 1.539891 2.567945 3.117557 0.000000 5.002344 3.943204 2.548128 1.521893 4.520416 0.000000 3.633843 2.571129 3.638492 3.738888 1.417125 5.211149 0.000000 3.141975 2.575790 3.198899 3.828398 1.420551 4.977642 2.436995 0.000000 5.652021 4.750439 3.365631 2.558620 5.610266 1.419319 6.262709 6.213915 0.000000 5.808603 4.802498 3.418654 2.557736 5.079854 1.419128 5.826722 5.170489 2.436988 0.000000 4.825996 3.877707 4.838498 4.804912 2.465243 6.172129 1.414872 2.821648 7.339831 6.555281 0.000000 4.463643 3.876921 4.511245 4.869501 2.463270 5.969902 2.818345 1.411328 7.292476 5.971889 2.443806 0.000000 6.875232 6.068176 4.605488 3.861022 6.896773 2.464990 7.595531 7.355871 1.413072 2.820055 8.607858 8.390794 0.000000 7.004747 6.109185 4.644425 3.860660 6.471709 2.464964 7.239677 6.496175 2.819733 1.413532 7.948106 7.269511 2.443335 0.000000 5.167579 4.392522 5.197892 5.291522 2.852775 6.510528 2.449496 2.451174 7.804926 6.623212 1.413024 1.416196 8.973268 7.964348 0.000000 7.477392 6.654282 5.137306 4.375162 7.270021 2.853699 8.023988 7.481863 2.450300 2.450652 8.879535 8.385611 1.414474 1.414301 9.048185 0.000000 2.095636 1.109217 2.158933 2.789334 2.152637 4.194604 2.604681 3.458481 4.796830 5.266160 4.017667 4.615271 6.184809 6.556617 4.842936 6.951912 0.000000 2.751250 2.189011 1.110025 2.182954 2.826095 2.776830 4.091821 2.928360 3.752579 3.198537 5.100971 4.217249 4.781635 4.358997 5.156089 5.037304 3.083766 0.000000 2.591274 2.159085 1.106253 2.190399 3.499009 2.787261 4.527982 4.178714 3.134425 3.825835 5.812444 5.539197 4.315959 4.842587 6.239966 5.049534 2.488335 1.779435 0.000000 4.215905 2.831230 2.181125 1.106319 2.755204 2.167710 3.198483 3.308917 3.424259 2.697426 4.027827 4.110535 4.605228 4.092689 4.426193 4.876326 3.126050 2.531429 3.097436 0.000000 4.115091 2.809891 2.174587 1.108272 3.445389 2.167797 3.745847 4.455737 2.719646 3.407459 4.903300 5.461230 4.107595 4.593559 5.656171 4.877387 2.543982 3.089649 2.529700 1.779392 0.000000 1.027404 2.111014 2.648995 4.155570 2.900452 5.104775 4.188160 3.037045 5.823584 5.705742 5.233430 4.361733 6.927558 6.828300 5.308583 7.376986 2.977742 2.510803 2.805031 4.462200 4.634705 0.000000 1.026919 2.112740 3.388551 4.680188 2.766751 5.923169 3.610829 3.383058 6.587229 6.735810 4.702709 4.528169 7.847620 7.973015 5.089314 8.471620 2.458850 3.700180 3.563973 4.913435 4.815254 1.692119 0.000000 3.861547 2.765561 3.845850 3.808533 2.175964 5.307890 1.097775 3.432786 6.173580 6.132251 2.178464 3.916115 7.554733 7.521337 3.441827 8.148969 2.333590 4.545460 4.568001 3.455944 3.492067 4.614072 3.801444 0.000000 3.000698 2.779450 3.079117 3.970432 2.183856 4.898842 3.435306 1.097993 6.091892 4.980183 3.919596 2.172506 7.126211 6.200065 3.441774 7.177285 3.835606 2.479149 3.937732 3.642089 4.756965 2.548770 3.411156 4.344422 0.000000 5.445100 4.601718 3.417683 2.759610 5.637472 2.178048 6.199919 6.448510 1.097590 3.432648 7.389863 7.594854 2.176956 3.917309 8.019016 3.442566 4.424734 4.063717 2.976395 3.754234 2.525490 5.774105 6.317805 5.939130 6.400367 0.000000 5.731365 4.696636 3.510134 2.756943 4.655687 2.177019 5.388560 4.519326 3.432113 1.097529 5.930932 5.145680 3.917561 2.178345 5.824455 3.443423 5.289818 3.107891 4.175241 2.481964 3.724619 5.561363 6.591064 5.860807 4.364151 4.340029 0.000000 5.723307 4.749932 5.726704 5.534689 3.454388 6.895098 2.179731 3.917721 8.003755 7.319180 1.096088 3.439171 9.280119 8.695563 2.178976 9.592094 4.692182 6.088672 6.661651 4.749264 5.470791 6.221446 5.523703 2.505676 5.015675 7.994740 6.723753 0.000000 5.177371 4.751556 5.232607 5.635852 3.453810 6.572294 3.914678 2.176823 7.928231 6.370559 3.437756 1.096339 8.921243 7.566996 2.180218 8.767195 5.587581 4.738187 6.236782 4.874604 6.343162 4.885255 5.261344 5.012451 2.497939 8.331540 5.453764 4.346236 0.000000 7.536148 6.813795 5.402250 4.735217 7.763739 3.454475 8.435133 8.307653 2.177816 3.916225 9.508895 9.390019 1.096191 3.438184 9.950298 2.179776 6.825168 5.662309 4.945119 5.557250 4.813068 7.633614 8.493788 8.298221 8.072508 2.503654 5.013723 10.148048 9.951124 0.000000 7.745623 6.878809 5.461387 4.734716 7.082984 3.454465 7.858797 6.916317 3.915933 2.178202 8.425468 7.545716 3.438211 1.096220 8.283137 2.179603 7.416957 5.019172 5.747707 4.790887 5.539589 7.473107 8.699248 8.244056 6.573696 5.013506 2.505597 9.180942 7.701070 4.346329 0.000000 6.229657 5.488289 6.260351 6.273594 3.948565 7.426781 3.444454 3.444363 8.750208 7.425743 2.181763 2.183568 9.875200 8.720444 1.095792 9.866929 5.917202 6.168854 7.315681 5.341978 6.637790 6.331788 6.101512 4.348782 4.345507 9.007683 6.554705 2.514417 2.513286 10.873369 8.946052 0.000000 8.492471 7.723479 6.194539 5.471057 8.344965 3.949613 9.110918 8.502939 3.444474 3.444880 9.940819 9.379345 2.182651 2.182555 10.067793 1.095917 8.029144 6.041554 6.053769 5.952416 5.953549 8.346542 9.497685 9.241880 8.150174 4.348440 4.349617 10.649071 9.702200 2.514265 2.514135 10.857607 0.000000 C15H17N 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 0 194.16719999999992 AuxInfo=1/0/N:16,15,13,14,11,12,9,10,7,8,4,3,6,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:33NCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s2;s3;s3;s4;s4;s1;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0274962 0.2374977 0.2167552 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= 8515 NPrTT= 43165 LenC2= 7681 LenP2D= 25327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.00D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -635.396167070156 -635.494137797998 -0.097970727841 -635.660694252434 -0.166556454436 -635.661955793889 -0.001261541455 -635.665636325656 -0.003680531767 -635.665706656521 -0.000070330865 -635.665726198732 -0.000019542212 -635.665817941278 -0.000091742546 -635.665818274211 -0.000000332933 -635.665818275544 -0.000000001333 -635.665818435813 -0.000000160269 -635.665818446597 -0.000000010783 -635.665818446974 -0.000000000377 -635.665818447000 -0.000000000026 -635.665818447009 -0.000000000009 -635.665818447 15 6.321844322355e+02 -3.432667123722e+03 1.186208824545e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739974. IVT= 134564 IEndB= 134564 NGot= 2818572288 MDV= 2639539655 LenX= 2639539655 LenY= 2639501578 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615144. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.81D-15 1.00D-09 XBig12= 2.84D+02 7.66D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.81D-15 1.00D-09 XBig12= 6.31D+01 1.71D+00. 99 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 2.31D-01 4.55D-02. 99 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 3.20D-05 8.45D-04. 55 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 1.34D-08 1.06D-05. 3 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 1.31D-12 7.31D-08. 2 vectors produced by pass 6 Test12= 7.81D-15 1.00D-09 XBig12= 6.74D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 456 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.073 -20.897 153.967 12.987 17.519 132.321 307.566 -55.408 297.578 33.416 57.239 265.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1461.600S Wed Aug 9 20:49:09 2017 -13.97297 -9.93201 -9.91023 -9.90845 -9.90788 -9.90732 -9.90625 -9.90568 -9.90436 -9.90087 -9.90081 -9.89965 -9.89787 -9.89783 -9.89379 -9.89264 -0.80964 -0.77123 -0.77044 -0.71239 -0.68359 -0.67431 -0.66715 -0.65404 -0.59695 -0.55594 -0.54404 -0.53915 -0.51898 -0.50847 -0.46309 -0.45314 -0.43813 -0.41885 -0.40939 -0.40548 -0.39999 -0.38722 -0.37969 -0.37268 -0.36698 -0.36163 -0.34406 -0.33864 -0.32203 -0.31808 -0.30673 -0.30289 -0.29570 -0.29346 -0.28262 -0.28179 -0.22723 -0.22528 -0.21956 -0.21042 -0.17722 -0.04096 -0.03686 -0.03190 -0.02969 0.06309 0.09143 0.09249 0.09460 0.09626 0.10476 0.11099 0.12511 0.13200 0.13505 0.13751 0.14148 0.14478 0.14985 0.15557 0.16468 0.16861 0.17280 0.18389 0.18561 0.18968 0.20856 0.21233 0.21792 0.22302 0.23742 0.24459 0.24797 0.26743 0.27282 0.28451 0.28542 0.28698 0.30195 0.30358 0.31259 0.32252 0.33012 0.33586 0.33956 0.34746 0.35183 0.35565 0.36150 0.36905 0.37040 0.37898 0.38059 0.39051 0.39724 0.40211 0.40631 0.41206 0.41634 0.42413 0.43421 0.43740 0.44412 0.45647 0.46300 0.47462 0.48930 0.49163 0.49884 0.51860 0.52038 0.53588 0.55350 0.56296 0.58440 0.60104 0.60903 0.61768 0.62829 0.63435 0.63785 0.65298 0.65852 0.67635 0.70220 0.72350 0.73431 0.76249 0.76832 0.78300 0.83821 0.89918 0.90394 0.91703 0.92224 0.92954 0.93228 0.95386 0.98588 0.98637 0.99705 1.02809 1.03670 1.04663 1.07232 1.07831 1.11226 1.12302 1.12910 1.16312 1.18268 1.20802 1.22028 1.23664 1.27272 1.31978 1.33060 1.33766 1.41333 1.45095 1.50063 1.53341 22.29829 22.35355 22.52391 22.54580 22.55636 22.55963 22.60126 22.64434 22.65809 22.68040 22.68297 22.68931 22.69739 22.77833 22.78427 31.49203 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 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 -0.552416 -0.306649 -0.420797 -0.559099 0.525131 0.507672 -0.444259 -0.407677 -0.407013 -0.419299 -0.225071 -0.237349 -0.230205 -0.227118 -0.245509 -0.244758 0.215317 0.206047 0.244215 0.230212 0.197016 0.264867 0.266929 0.232355 0.225569 0.231286 0.234017 0.225204 0.223523 0.222050 0.221836 0.228137 0.225840 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 N C C C C C C C C C C C C C C C -0.020620 -0.091333 0.029465 -0.131871 0.525131 0.507672 -0.211904 -0.182108 -0.175727 -0.185282 0.000132 -0.013826 -0.008156 -0.005283 -0.017372 -0.018918 0.00000 4.55744072e-01 -2.32955295e-01 -1.39194489e-01 1.94072536e+02 -2.08965383e+01 1.53966849e+02 1.29873206e+01 1.75191618e+01 1.32320637e+02 -10.7370 -6.7136 -3.9263 -0.0005 -0.0005 0.0004 22.2953 22.7313 29.7682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7802 22.2607 29.0880 58.6723 78.0866 150.3218 175.8177 205.5433 231.8206 251.4930 320.5963 337.3049 361.8508 400.1822 404.0421 454.2439 523.5459 537.0523 575.5289 587.3575 615.6985 618.1583 657.5790 705.0750 706.0623 739.4276 760.2005 777.6008 809.2534 813.2045 850.1206 853.9426 912.8117 916.9582 966.8933 972.9545 975.1576 988.5444 989.8209 992.3719 993.0411 999.1011 1024.5501 1025.8870 1034.8602 1068.4997 1082.0398 1101.7409 1125.6370 1170.9664 1171.2810 1184.9539 1186.8912 1191.4024 1192.5791 1217.4232 1265.3107 1283.3064 1296.3530 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