Gaussian 09 GINC-KIMIK2023 CBGUSER 000227135 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.35899999999987 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/rA:30SSSSNNCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s1s7;s1s8;s2s9;s2s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8928.inp" -scrdir="/scratch/" chk=000227135.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000227135 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 32 32 32 32 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 11 12 13 14 4 5 6 7 8 9 10 11 15 16 12 17 18 13 19 20 14 21 22 23 24 25 26 27 28 29 30 1.8167 1.8165 1.8094 1.8093 2.0483 1.6679 1.6758 1.4714 1.4712 1.4756 1.4753 1.5283 1.0993 1.0946 1.5283 1.0981 1.0986 1.5267 1.0981 1.0988 1.5266 1.0986 1.0977 1.0951 1.0948 1.0948 1.0952 1.0956 1.095 1.0949 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 11 13 4 3 3 3 7 4 4 9 5 5 5 11 11 15 5 5 5 12 12 17 6 6 6 13 13 19 6 6 6 14 14 21 1 1 1 7 7 23 1 1 1 8 8 25 2 2 2 9 9 27 2 2 2 10 10 29 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 14 5 6 7 8 8 9 10 10 11 15 16 15 16 16 12 17 18 17 18 18 13 19 20 19 20 20 14 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 98.3777 97.3023 97.5775 98.2739 119.6611 119.44 110.5361 117.44 117.2341 110.9758 113.8168 108.7283 112.8128 109.4508 107.8585 103.6615 113.8476 109.6035 109.441 108.8145 110.0065 104.728 113.6956 111.6341 109.3864 109.0416 106.2851 106.4111 113.7224 109.3939 111.2534 106.3983 109.3317 106.3719 111.6607 109.0479 107.7798 111.3925 109.5965 107.1977 111.6741 107.95 108.9141 109.596 111.3618 107.1847 111.6345 109.0309 108.2062 110.8161 109.7453 107.2742 111.6358 108.209 109.0414 109.7293 110.8091 107.2832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 14 14 14 13 13 13 5 4 4 3 3 3 3 3 8 8 8 3 3 3 7 7 7 4 4 4 10 10 10 4 4 4 9 9 9 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 5 5 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 23 24 8 25 26 9 27 28 10 29 30 6 7 8 9 10 11 15 16 11 15 16 12 17 18 12 17 18 13 19 20 13 19 20 14 21 22 14 21 22 1 23 24 1 23 24 1 23 24 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 50.3239 -73.2028 170.744 -50.2889 -170.8272 73.1137 52.9458 -69.8204 173.8128 -52.925 -173.7748 69.8405 -89.9967 -59.9945 158.2878 -59.9985 76.129 -80.2107 157.5136 43.11 64.6091 -57.6666 -172.0701 80.3281 -41.795 -156.1191 -64.5799 173.297 58.9729 -158.5999 77.5268 -39.9746 62.6971 -61.1762 -178.6777 158.5128 39.7218 -77.5078 -62.6908 178.5183 61.2886 -61.5986 60.591 179.0506 60.2782 -177.5322 -59.0725 172.4227 -65.3877 53.072 61.5376 -178.8911 -60.4669 -175.9051 -56.3338 62.0904 -61.7077 57.8636 176.2878 -62.357 59.3838 177.6775 62.911 -175.3482 -57.0545 177.2543 -61.005 57.2888 62.3325 -177.7082 -59.4177 -177.1763 -57.2171 61.0735 -62.681 57.2783 175.5688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 180 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 30 30 30 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= 8778 NPrTT= 40808 LenC2= 7701 LenP2D= 23348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.09D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00404 0.00696 0.00711 0.00843 0.00852 0.01029 0.01494 0.01512 0.01812 0.02161 0.03042 0.03063 0.03946 0.04318 0.04445 0.04880 0.05004 0.05035 0.05054 0.05394 0.05433 0.05551 0.05701 0.06160 0.06214 0.06226 0.06304 0.07776 0.08714 0.08953 0.09032 0.09123 0.09312 0.09382 0.09460 0.09715 0.10548 0.10561 0.11204 0.11423 0.11477 0.11487 0.13273 0.13291 0.14569 0.15768 0.15880 0.16989 0.17139 0.18876 0.20733 0.21987 0.22656 0.23633 0.24265 0.24777 0.25030 0.25618 0.28512 0.28552 0.29570 0.30262 0.33367 0.33779 0.33798 0.33841 0.33899 0.33921 0.34013 0.34117 0.34170 0.34178 0.34225 0.34240 0.34253 0.34261 0.34269 0.34294 0.34428 0.34452 0.34886 0.35096 0.38673 0.44658 RFO step: Lambda=-2.68810424D-07. 1 2 3 0.00251313 0.00000296 0.00000000 0.00000207 0.00000140 0.00000140 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.57398 3.57221 3.57481 3.57296 4.65975 3.32777 3.32839 2.80809 2.80236 2.80744 2.80193 2.90553 2.10296 2.08760 2.90559 2.08784 2.10656 2.90519 2.10269 2.08736 2.90700 2.08775 2.10716 2.08433 2.08354 2.08378 2.08431 2.08423 2.08356 2.08379 2.08423 1.65136 1.65361 1.91476 1.91856 2.03314 2.03970 2.02746 2.03553 2.04339 2.02549 1.95254 1.92652 1.86961 1.91655 1.91218 1.88466 1.95206 1.87152 1.93020 1.91164 1.90812 1.88894 1.95135 1.92613 1.87027 1.91575 1.91315 1.88554 1.94921 1.87216 1.93177 1.91098 1.90923 1.88918 1.95369 1.88972 1.84914 1.93259 1.92599 1.91038 1.95142 1.84987 1.89146 1.92690 1.93203 1.90990 1.95246 1.89058 1.84850 1.93252 1.92653 1.91092 1.95224 1.84892 1.89164 1.92765 1.93053 1.91066 0.96380 -1.17132 3.06400 -0.96658 -3.06707 1.16756 0.95933 -1.17549 3.05910 -0.96202 -3.06328 1.17088 -1.54642 -1.14547 1.36060 -1.14029 1.37140 -2.69574 1.44773 -0.60002 1.07689 -1.06283 -3.11058 2.69370 0.59769 -1.45829 -1.08135 3.10583 1.04985 -2.67735 1.46825 -0.58072 1.08766 -1.04992 -3.09889 2.67834 0.58442 -1.47310 -1.08954 3.09972 1.04221 -1.07633 1.03412 -3.13113 1.06905 -3.10367 -0.98574 3.13622 -1.03650 1.08143 1.08461 3.13948 -1.02614 -3.12623 -1.07135 1.04621 -1.05919 0.99569 3.11325 -1.07833 1.03234 -3.13192 1.06517 -3.10734 -0.98842 3.13352 -1.03900 1.07993 1.08412 3.13880 -1.02638 -3.12812 -1.07344 1.04457 -1.06053 0.99416 3.11217 -0.00004 -0.00001 0.00002 0.00002 0.00009 0.00021 -0.00007 0.00001 0.00006 -0.00007 0.00000 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00008 -0.00008 0.00004 -0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00009 0.00000 -0.00004 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00010 0.00023 0.00019 0.00072 0.00031 0.00000 0.00003 -0.00001 -0.00018 -0.00003 0.00001 0.00006 -0.00004 -0.00010 -0.00008 0.00004 -0.00002 -0.00001 0.00001 -0.00010 0.00003 -0.00004 -0.00001 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00015 0.00035 -0.00045 0.00027 -0.00020 -0.00018 0.00015 0.00011 -0.00002 -0.00004 0.00000 -0.00004 -0.00010 0.00012 0.00006 -0.00015 -0.00011 0.00010 0.00011 -0.00004 0.00010 0.00017 -0.00007 0.00006 0.00004 -0.00009 -0.00012 -0.00002 0.00009 0.00018 -0.00006 -0.00007 -0.00013 -0.00001 0.00002 -0.00016 0.00006 -0.00001 0.00009 -0.00012 -0.00006 -0.00006 0.00004 0.00004 0.00015 0.00003 -0.00020 0.00001 0.00008 0.00003 0.00005 -0.00003 0.00003 -0.00015 -0.00004 0.00013 0.00006 -0.00013 -0.00021 -0.00025 -0.00009 -0.00004 -0.00015 -0.00009 -0.00007 -0.00003 -0.00018 -0.00012 -0.00014 0.00144 -0.00099 -0.00117 0.00113 0.00149 0.00012 0.00027 0.00022 0.00032 0.00047 0.00042 -0.00054 -0.00052 -0.00062 -0.00056 -0.00054 -0.00065 0.00022 0.00009 0.00024 -0.00018 -0.00031 -0.00016 -0.00044 -0.00042 -0.00042 -0.00003 0.00000 0.00000 0.00002 0.00008 0.00024 -0.00007 -0.00001 0.00015 0.00002 0.00008 0.00023 0.00041 0.00029 0.00054 0.00026 0.00014 0.00038 0.00042 0.00030 0.00054 0.00015 -0.00003 0.00011 0.00021 0.00003 0.00017 0.00004 -0.00014 -0.00001 0.00029 0.00028 0.00041 0.00036 0.00034 0.00048 0.00012 0.00011 0.00024 -0.00015 0.00000 0.00006 0.00005 0.00034 0.00048 -0.00026 0.00002 0.00026 -0.00014 -0.00010 0.00004 0.00001 0.00000 0.00004 0.00005 0.00003 -0.00005 0.00002 0.00002 0.00003 -0.00004 0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00007 -0.00012 0.00083 0.00003 -0.00050 -0.00025 -0.00018 0.00025 0.00003 0.00019 -0.00003 -0.00010 0.00009 0.00002 0.00004 -0.00003 -0.00002 0.00016 -0.00009 -0.00004 0.00005 -0.00007 0.00008 0.00004 0.00016 -0.00006 -0.00009 -0.00013 0.00007 0.00000 -0.00008 0.00004 -0.00004 0.00001 -0.00006 0.00009 -0.00001 0.00009 -0.00006 -0.00005 0.00015 -0.00011 -0.00004 0.00005 -0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00005 -0.00008 0.00001 -0.00011 0.00001 0.00001 0.00013 -0.00003 -0.00001 0.00014 0.00000 0.00003 0.00003 -0.00004 0.00007 0.00023 0.00015 0.00013 -0.00028 -0.00038 -0.00038 0.00066 0.00145 -0.00004 -0.00051 0.00030 -0.00128 -0.00122 -0.00118 0.00023 0.00029 0.00033 0.00171 0.00167 0.00171 0.00011 0.00006 0.00010 0.00027 0.00026 0.00031 -0.00047 -0.00047 -0.00043 -0.00050 -0.00058 -0.00055 0.00033 0.00024 0.00027 -0.00043 -0.00029 -0.00034 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-0.00013 0.00008 0.00010 0.00005 0.00001 -0.00021 -0.00022 -0.00006 -0.00007 -0.00008 0.00015 0.00008 0.00010 -0.00046 -0.00051 -0.00052 0.00209 0.00047 -0.00122 0.00062 0.00179 -0.00115 -0.00095 -0.00096 0.00055 0.00076 0.00075 0.00118 0.00115 0.00109 -0.00046 -0.00048 -0.00055 0.00049 0.00036 0.00055 -0.00065 -0.00078 -0.00059 -0.00094 -0.00100 -0.00098 0.00030 0.00024 0.00026 -0.00040 -0.00020 -0.00010 -0.00062 -0.00042 -0.00032 -0.00053 -0.00033 -0.00022 0.00026 0.00013 0.00036 0.00027 0.00014 0.00037 0.00036 0.00022 0.00045 0.00029 0.00017 0.00031 0.00041 0.00029 0.00043 -0.00002 -0.00014 0.00000 0.00036 0.00037 0.00056 0.00049 0.00050 0.00069 0.00027 0.00028 0.00047 3.57383 3.57232 3.57510 3.57319 4.66081 3.32855 3.32813 2.80814 2.80260 2.80712 2.80180 2.90559 2.10302 2.08755 2.90553 2.08782 2.10663 2.90512 2.10269 2.08739 2.90692 2.08774 2.10717 2.08431 2.08354 2.08375 2.08428 2.08421 2.08353 2.08379 2.08420 1.65130 1.65333 1.91594 1.91814 2.03291 2.03926 2.02711 2.03594 2.04352 2.02567 1.95248 1.92642 1.86965 1.91647 1.91235 1.88469 1.95189 1.87157 1.93021 1.91172 1.90814 1.88897 1.95160 1.92610 1.87049 1.91573 1.91297 1.88529 1.94926 1.87225 1.93187 1.91096 1.90912 1.88907 1.95362 1.88983 1.84896 1.93274 1.92592 1.91042 1.95145 1.84971 1.89136 1.92699 1.93205 1.91003 1.95249 1.89040 1.84849 1.93266 1.92649 1.91098 1.95209 1.84896 1.89151 1.92773 1.93063 1.91071 0.96381 -1.17153 3.06378 -0.96664 -3.06714 1.16748 0.95948 -1.17541 3.05920 -0.96248 -3.06379 1.17036 -1.54432 -1.14500 1.35938 -1.13967 1.37319 -2.69689 1.44678 -0.60098 1.07744 -1.06207 -3.10982 2.69488 0.59885 -1.45721 -1.08180 3.10535 1.04930 -2.67686 1.46861 -0.58017 1.08701 -1.05070 -3.09948 2.67740 0.58342 -1.47408 -1.08924 3.09996 1.04247 -1.07674 1.03392 -3.13123 1.06843 -3.10409 -0.98606 3.13570 -1.03683 1.08120 1.08487 3.13961 -1.02578 -3.12595 -1.07121 1.04658 -1.05883 0.99591 3.11370 -1.07805 1.03251 -3.13161 1.06558 -3.10705 -0.98799 3.13349 -1.03914 1.07993 1.08447 3.13917 -1.02582 -3.12764 -1.07294 1.04526 -1.06026 0.99444 3.11263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000026 0.007915 0.002513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.205982e-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 1 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 11 12 13 14 4 5 6 7 8 9 10 11 15 16 12 17 18 13 19 20 14 21 22 23 24 25 26 27 28 29 30 1.8913 1.8903 1.8917 1.8907 2.4658 1.761 1.7613 1.486 1.4829 1.4856 1.4827 1.5375 1.1128 1.1047 1.5376 1.1048 1.1147 1.5374 1.1127 1.1046 1.5383 1.1048 1.1151 1.103 1.1026 1.1027 1.103 1.1029 1.1026 1.1027 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 11 13 4 3 3 3 7 4 4 9 5 5 5 11 11 15 5 5 5 12 12 17 6 6 6 13 13 19 6 6 6 14 14 21 1 1 1 7 7 23 1 1 1 8 8 25 2 2 2 9 9 27 2 2 2 10 10 29 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 14 5 6 7 8 8 9 10 10 11 15 16 15 16 16 12 17 18 17 18 18 13 19 20 19 20 20 14 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 94.6158 94.7447 109.7074 109.9254 116.4903 116.8664 116.1647 116.6275 117.0774 116.0523 111.8726 110.3813 107.1205 109.81 109.5599 107.9832 111.8449 107.23 110.5922 109.5291 109.3273 108.2285 111.804 110.359 107.1585 109.7642 109.6157 108.0335 111.6816 107.2668 110.682 109.4911 109.391 108.2422 111.9382 108.2729 105.9477 110.7292 110.3508 109.4569 111.8079 105.9899 108.3728 110.4033 110.6972 109.4295 111.8675 108.3225 105.9115 110.7252 110.3823 109.4877 111.8549 105.9351 108.3832 110.446 110.611 109.4725 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 11 14 14 14 13 13 13 5 4 4 3 3 3 3 3 8 8 8 3 3 3 7 7 7 4 4 4 10 10 10 4 4 4 9 9 9 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 5 5 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 23 24 8 25 26 9 27 28 10 29 30 6 7 8 9 10 11 15 16 11 15 16 12 17 18 12 17 18 13 19 20 13 19 20 14 21 22 14 21 22 1 23 24 1 23 24 1 23 24 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 55.2215 -67.1115 175.5541 -55.3809 -175.7302 66.8961 54.9655 -67.3507 175.2734 -55.1197 -175.513 67.0866 -88.6031 -65.6308 77.9565 -65.334 78.5757 -154.4545 82.9486 -34.3786 61.7012 -60.8957 -178.2229 154.3374 34.2453 -83.5541 -61.9567 177.9512 60.1518 -153.4009 84.1246 -33.2726 62.3183 -60.1562 -177.5534 153.4573 33.4846 -84.4025 -62.4262 177.6011 59.714 -61.6695 59.2509 -179.4007 61.2523 -177.8273 -56.479 179.6924 -59.3872 61.9611 62.1433 179.8791 -58.7934 -179.1196 -61.3839 59.9437 -60.6871 57.0487 178.3762 -61.784 59.1486 -179.4459 61.0297 -178.0377 -56.6322 179.5372 -59.5302 61.8753 62.1153 179.84 -58.807 -179.2282 -61.5034 59.8495 -60.7637 56.9611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.35899999999987 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/rA:30SSSSNNCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s1s7;s1s8;s2s9;s2s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.729782 0.000000 4.342364 5.331828 0.000000 5.663446 4.868850 2.048258 0.000000 3.209579 5.646085 1.667870 2.806801 0.000000 6.611225 3.211184 2.826923 1.675780 3.432205 0.000000 2.772268 6.690731 2.715827 3.204519 1.471397 4.193285 0.000000 2.772360 6.107055 2.712612 4.204615 1.471185 4.541324 2.418292 0.000000 7.330308 2.764300 3.192815 2.695267 4.182159 1.475561 5.235745 5.047115 0.000000 6.423086 2.764202 3.399095 2.692104 3.322225 1.475281 4.073986 4.151239 2.431513 0.000000 1.816668 8.078502 3.443419 4.280279 2.513313 5.497199 1.528274 2.997498 6.401470 5.540027 0.000000 1.816543 7.534778 3.441323 5.172259 2.513557 5.803567 2.997684 1.528251 6.227422 5.605089 2.749861 0.000000 8.674037 1.809352 4.680290 4.028029 5.493783 2.513697 6.535854 6.230900 1.526684 2.989154 7.800615 7.512013 0.000000 7.829176 1.809305 4.839790 4.025835 4.792782 2.513764 5.534747 5.441958 2.989437 1.526584 7.025364 6.942611 2.716529 0.000000 2.961149 6.804044 3.604714 3.921315 2.100529 4.635122 1.099315 2.631614 5.768033 4.173641 2.159403 3.340968 6.920918 5.494503 0.000000 3.721146 6.651951 2.896231 2.671203 2.147544 3.863212 1.094558 3.389180 5.063008 3.943021 2.135335 4.032382 6.343662 5.382723 1.724802 0.000000 3.734985 5.541993 2.830522 4.435343 2.110542 4.448784 3.368952 1.098145 4.656207 4.043387 4.019608 2.150338 5.727908 5.181661 3.605862 4.224949 0.000000 2.982318 6.229282 3.604535 4.761374 2.108869 4.942457 2.652730 1.098641 5.593034 4.241607 3.364879 2.165970 6.628871 5.393559 2.387442 3.629247 1.739648 0.000000 6.846608 2.971354 2.850546 3.103932 3.823263 2.139556 5.086634 4.425509 1.098055 2.717447 6.158464 5.548236 2.151822 3.396019 5.629642 5.141348 3.863060 5.042711 0.000000 7.683634 3.707346 3.361798 2.783683 4.662743 2.112117 5.634690 5.629291 1.098807 3.381731 6.643274 6.638792 2.116355 3.988456 6.315626 5.364557 5.292374 6.305003 1.759224 0.000000 6.117005 3.708001 3.693065 2.777596 3.249408 2.111822 3.608341 4.172268 3.381649 1.098614 5.129432 5.594763 3.988837 2.117631 3.527995 3.363820 4.331491 4.090901 3.711942 4.206707 0.000000 5.813592 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2.770945 4.345419 1.482716 5.013706 3.899322 2.518019 0.000000 1.891268 8.789517 4.082627 5.412253 2.504896 6.428336 1.537541 3.060307 7.386128 6.188890 0.000000 1.890335 7.281324 4.083336 5.543379 2.502022 5.828378 3.061314 1.537574 6.491146 5.231969 2.779510 0.000000 8.774255 1.891709 5.420804 4.078672 6.436674 2.503446 7.391609 6.189860 1.537360 3.062299 8.713508 7.611564 0.000000 7.264798 1.890727 5.562022 4.080712 5.847983 2.500041 6.507181 5.244454 3.060639 1.538317 7.614363 6.453592 2.783003 0.000000 3.045996 7.263502 3.199841 3.570294 2.144377 4.639073 1.112836 2.810167 5.819564 4.476764 2.182242 3.481611 7.079366 5.902413 0.000000 3.827061 8.212987 2.755851 3.914264 2.096429 5.340042 1.104709 3.431016 6.257265 5.586301 2.172955 4.044245 7.698207 7.105247 1.793848 0.000000 3.824492 5.553647 2.762601 4.178201 2.095330 4.169382 3.432755 1.104838 4.517462 3.829344 4.046584 2.172683 5.665432 5.076581 3.778995 4.189338 0.000000 3.030628 5.459786 3.212771 3.766467 2.145837 3.822390 2.807948 1.114745 4.710359 3.112843 3.471565 2.177461 5.757944 4.399330 2.638988 3.779129 1.798287 0.000000 7.246450 3.041839 3.592301 3.212162 4.648470 2.143686 5.829196 4.467127 1.112695 2.801759 7.082973 5.890420 2.181387 3.474363 5.790755 6.139490 3.790677 4.353507 0.000000 8.179535 3.826811 3.898637 2.752987 5.322201 2.096533 6.242413 5.557582 1.104585 3.429634 7.680830 7.076609 2.173419 4.045808 6.114827 6.284409 5.103258 5.391564 1.794204 0.000000 5.518079 3.825601 4.188432 2.763535 4.176147 2.095577 4.525335 3.821059 3.431479 1.104789 5.655529 5.053209 4.048847 2.172809 3.796748 5.128847 4.061845 2.879174 3.771474 4.189163 0.000000 5.450430 3.034347 3.798723 3.225163 3.852156 2.147011 4.739346 3.126775 2.803780 1.115063 5.771762 4.398020 3.472437 2.179175 4.381345 5.432710 2.899299 2.439268 2.627003 3.773606 1.798662 0.000000 2.470140 9.349377 4.231574 5.962628 2.769331 7.012069 2.186578 3.418044 7.809723 6.879947 1.102982 2.969931 9.195798 8.336057 3.103591 2.516732 4.223036 4.101421 7.395902 8.036516 6.472489 6.368459 0.000000 2.436888 9.546491 4.899073 5.950454 3.456111 7.075900 2.181462 4.060620 8.146243 6.837440 1.102563 3.763289 9.456642 8.231980 2.500150 2.527535 5.089069 4.298563 7.948616 8.405095 6.168702 6.545113 1.800661 0.000000 2.436735 7.109696 4.901021 6.151549 3.453635 6.146039 4.063666 2.182250 6.750723 5.335246 3.764031 1.102686 7.701395 6.358872 4.313040 5.088847 2.524234 2.498079 6.104942 7.465059 5.222611 4.410004 3.997920 4.658865 0.000000 2.470684 7.969783 4.227977 6.076351 2.762956 6.472148 3.414623 2.186193 6.979869 6.045341 2.968804 1.102972 8.173452 7.306571 4.105723 4.214131 2.519445 3.100666 6.279171 7.466718 5.959646 5.175131 2.734509 3.997499 1.800448 0.000000 9.327153 2.471195 5.960274 4.219239 7.012361 2.766804 7.806656 6.875826 2.186326 3.422335 9.187417 8.327918 1.102927 2.976973 7.383331 8.045261 6.477962 6.351421 3.102874 2.518183 4.227994 4.104450 9.742375 9.837984 8.461379 8.946487 0.000000 9.534660 2.436771 5.959939 4.897355 7.084624 3.455216 8.152327 6.838796 2.181709 4.061365 9.459054 8.231598 1.102573 3.765794 7.945324 8.422063 6.178075 6.531314 2.500655 2.528057 5.090313 4.297292 9.849279 10.258894 8.299539 8.693668 1.800967 0.000000 7.101230 2.436307 6.176979 4.901786 6.174755 3.452600 6.776507 5.358569 4.061889 2.183454 7.712161 6.367456 3.766462 1.102695 6.130237 7.501728 5.255817 4.425933 4.303294 5.089142 2.525733 2.500009 8.475398 8.308147 6.110049 7.292132 4.004859 4.659687 0.000000 7.941164 2.471154 6.083151 4.216325 6.479827 2.759200 6.982727 6.047594 3.415988 2.185722 8.163392 7.296930 2.974770 1.102927 6.275885 7.483326 5.974072 5.166546 4.101377 4.219252 2.517592 3.101280 8.942946 8.680248 7.276007 8.170329 2.745011 4.003691 1.800897 0.000000 0.7390273 0.1955909 0.1712862 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 40808 LenC2= 7553 LenP2D= 22638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.01D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2014.92167364168 -2015.00607123805 -0.084397596372 -2015.12634968143 -0.120278443382 -2015.16208652138 -0.035736839951 -2015.19505810228 -0.032971580898 -2015.19634091156 -0.001282809275 -2015.19675624360 -0.000415332040 -2015.19676603876 -0.000009795157 -2015.19711380833 -0.000347769578 -2015.19711391502 -0.000000106682 -2015.19711410030 -0.000000185282 -2015.19711426056 -0.000000160266 -2015.19711428463 -0.000000024071 -2015.19711428581 -0.000000001173 -2015.19711428594 -0.000000000137 -2015.19711428597 -0.000000000022 -2015.19711429 16 2.010300291010e+03 -7.685287519003e+03 2.201397545730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 983040000 MDV= 764269590 LenX= 764269590 LenY= 764227533 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42453378e-01 -2.12288041e-02 -1.59643759e-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 16 16 16 16 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.038595798 0.013069116 -0.010958406 -0.021882562 0.039723979 0.010042671 0.037605183 -0.010897108 0.100236516 -0.022569507 -0.066575755 -0.029911733 0.040257956 0.050555449 -0.063071709 -0.057907566 0.030001911 -0.013382443 0.005531923 -0.007050513 -0.003074596 -0.013098935 0.005492734 0.008026816 -0.008688863 -0.015821687 0.007758921 0.004053109 0.001185413 -0.017225730 -0.007732906 -0.015526610 -0.004072327 -0.010157307 0.007193526 0.012725123 0.001023164 -0.017521089 0.002755096 0.006993213 -0.010935789 -0.012600218 0.001199481 0.007544458 -0.000877854 -0.009764277 -0.005557853 0.003390110 -0.006213012 0.000206102 0.006218380 0.002602987 -0.000397381 -0.007381862 0.006654066 0.007533716 0.002233833 0.003767205 -0.006743042 0.000163468 0.005037112 -0.004956414 -0.001524817 0.004152779 0.005983667 0.006264903 -0.003488110 -0.004699617 0.004946102 0.005387332 -0.000582243 -0.004014579 0.004626007 0.004819974 -0.000479538 -0.003415548 -0.003460675 0.005924325 -0.001197180 -0.005811371 -0.002867236 -0.000990540 0.003368592 0.004627584 0.000959667 0.005689096 -0.000690401 -0.001340670 -0.005830586 -0.003180400 0.100236516 0.020354146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2015.27629730146 -2015.27641990924 -0.000122607785 -2015.27641504855 0.000004860690 -2015.27642066599 -0.000005617434 -2015.27642183591 -0.000001169919 -2015.27669932361 -0.000277487709 -2015.27669954960 -0.000000225986 -2015.27669901817 0.000000531427 -2015.27669979399 -0.000000775817 -2015.27669989290 -0.000000098905 -2015.27669989766 -0.000000004764 -2015.27669989790 -0.000000000240 -2015.27669989788 0.000000000023 -2015.27669989789 -0.000000000016 -2015.27669990 14 2.008713184143e+03 -7.516898710903e+03 2.118311629675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 983040000 MDV= 764269590 LenX= 764269590 LenY= 764227533 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= 20910 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 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 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2S 29 H 1S 2S 30 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74105 1.22734 0.97779 1.00864 1.07313 0.86532 1.80587 1.79095 1.79820 0.21024 0.21247 0.21148 0.78883 0.59899 0.69037 0.81511 0.41129 0.59628 0.74105 1.22734 0.97779 1.00864 1.07311 0.86531 1.80553 1.79238 1.79710 0.21029 0.21238 0.21153 0.78455 0.61580 0.67766 0.80460 0.46322 0.55555 0.74120 1.22711 0.98050 1.00688 1.10282 0.89216 1.79046 1.80199 1.79750 0.21347 0.21144 0.21260 0.57784 0.73171 0.66233 0.47364 0.72077 0.72121 0.74120 1.22711 0.98050 1.00689 1.10301 0.89163 1.79142 1.79676 1.80175 0.21332 0.21248 0.21172 0.58999 0.66111 0.72032 0.50361 0.60080 0.81184 1.15950 0.83092 0.82755 0.83170 0.98763 0.91463 1.06360 0.31708 0.16101 0.31175 1.15950 0.83092 0.82743 0.83107 0.99324 0.93269 1.04031 0.31834 0.19557 0.27681 1.17436 0.81423 0.73696 0.58612 0.85391 0.93042 0.83634 0.07281 0.18215 0.09505 1.17437 0.81421 0.73701 0.58834 0.89566 0.76448 0.96030 0.10864 0.01483 0.21250 1.17436 0.81423 0.73705 0.58606 0.85398 0.95269 0.81431 0.07507 0.18943 0.08534 1.17437 0.81421 0.73708 0.58852 0.89428 0.78956 0.93626 0.11099 0.02525 0.19972 1.17434 0.81421 0.71630 0.77740 0.89413 0.78947 0.95577 0.14717 0.12183 0.26145 1.17433 0.81420 0.71465 0.78780 0.86077 0.92924 0.84988 0.14818 0.20562 0.17729 1.17434 0.81421 0.71644 0.77690 0.89479 0.79636 0.94798 0.14862 0.12190 0.25956 1.17434 0.81420 0.71470 0.78786 0.86136 0.93220 0.84582 0.15194 0.20914 0.16999 0.50776 0.26300 0.51093 0.25038 0.51133 0.25434 0.50907 0.27043 0.50786 0.26320 0.51094 0.25033 0.51133 0.25420 0.50890 0.27119 0.50806 0.22547 0.50843 0.23846 0.50842 0.24003 0.50788 0.22492 0.50806 0.22536 0.50844 0.23846 0.50842 0.23996 0.50789 0.22483 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 S S S S N N C C C C C C C C H H H H H H H H H H H H H H H H 0.176636 0.176165 0.134365 0.134518 -0.405367 -0.405885 -0.282378 -0.270332 -0.282525 -0.270239 -0.652072 -0.661976 -0.651110 -0.661537 0.229237 0.238687 0.234331 0.220500 0.228942 0.238734 0.234465 0.219913 0.266476 0.253104 0.251550 0.267207 0.266580 0.253103 0.251625 0.267285 0.00000 9.78135714e-03 1.27399414e-01 -1.35191429e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0249 0.3238 -0.0344 0.3266 -118.1937 -120.3051 -113.6283 -0.0401 -0.0704 1.0403 -0.8180 -2.9294 3.7474 -0.0401 -0.0704 1.0403 2.5757 22.2366 11.3609 15.2551 -72.4822 17.0292 -7.7653 5.5580 1.5762 31.9936 -6675.3024 -1456.8771 -603.2300 84.2991 150.0851 99.7855 55.4356 168.0407 65.3394 -1406.8977 -1109.4980 -350.4260 48.0846 79.9804 15.1983 0 -2015.2766999 3.465E-9 4.402E-5 -0.6081943,-2.1779186,2.7861129,-0.0297852,-0.0523238,0.7734406 C01 [X(C8H16N2S4)] 0.0097814 0.1273994 -0.0135191 @ -0.000003076 -0.000035171 -0.000003075 -0.000012900 0.000028759 0.000006651 -0.000106724 -0.000100148 0.000075025 -0.000142651 0.000006540 -0.000062111 0.000253304 0.000059753 0.000024995 0.000058069 -0.000041477 0.000094826 0.000003237 -0.000035495 0.000002292 -0.000047337 0.000078265 0.000011477 0.000013783 0.000025987 -0.000120038 -0.000018366 -0.000027257 -0.000009142 0.000024678 0.000050708 0.000036731 -0.000010518 -0.000022201 0.000019495 0.000001205 -0.000037522 0.000002940 0.000028388 -0.000007625 -0.000030786 -0.000011593 0.000015435 -0.000001950 -0.000015019 0.000014180 0.000001342 -0.000003474 -0.000000249 -0.000007314 -0.000018727 0.000002309 -0.000017158 -0.000002047 -0.000006820 0.000005066 -0.000009761 0.000000685 0.000017169 0.000001004 0.000007350 0.000000497 0.000008494 0.000016975 -0.000005295 0.000004412 -0.000002058 0.000004369 0.000003382 0.000011798 0.000005845 0.000005327 -0.000002911 -0.000015012 -0.000005550 -0.000000352 0.000000159 -0.000002173 0.000005569 -0.000007641 0.000002524 0.000000757 -0.000012368 -0.000001534 -0.000002909 -0.000013315 0.000003647 -0.000002876 -0.000003674 252.35899999999987 AuxInfo=1/0/N:7,8,11,12,5,3,1;9,10,13,14,6,4,2/E:2*(1,2)(3,4)/CRV:2*6.1/rA:30SSS1S1NNCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6;s6;s1s7;s1s8;s2s9;s2s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000227135 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H16N2S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.35899999999987 0 1 AuxInfo=1/0/N:7,8,11,12,5,3,1;9,10,13,14,6,4,2/E:2*(1,2)(3,4)/CRV:2*6.1/rA:30SSS1S1NNCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6;s6;s1s7;s1s8;s2s9;s2s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9829.inp" -scrdir="/scratch/" chk=000227135-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 000227135 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 32 32 32 32 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000456 0.000110 0.094456 0.031562 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.246718e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1374.5972314131 204 448 204 71 71 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 30 30 30 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 0 252.35899999999987 AuxInfo=1/0/N:7,8,11,12,5,3,1;9,10,13,14,6,4,2/E:2*(1,2)(3,4)/CRV:2*6.1/rA:30SSS1S1NNCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6;s6;s1s7;s1s8;s2s9;s2s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.443431 0.000000 4.994958 6.153927 0.000000 6.127064 4.995600 2.465834 0.000000 3.241978 6.713618 1.760978 3.479937 0.000000 6.684908 3.240369 3.484645 1.761305 4.330292 0.000000 2.848464 7.664853 2.764702 3.899614 1.485977 5.044020 0.000000 2.845528 6.062253 2.767749 4.062306 1.482943 4.331439 2.520046 0.000000 7.641290 2.847534 3.904452 2.766731 5.043675 1.485632 6.022208 5.000277 0.000000 6.038537 2.847230 4.079292 2.770945 4.345420 1.482716 5.013705 3.899321 2.518019 0.000000 1.891268 8.789517 4.082627 5.412253 2.504895 6.428335 1.537541 3.060307 7.386127 6.188889 0.000000 1.890335 7.281324 4.083335 5.543378 2.502022 5.828378 3.061313 1.537575 6.491146 5.231969 2.779509 0.000000 8.774256 1.891709 5.420804 4.078671 6.436674 2.503447 7.391609 6.189860 1.537360 3.062300 8.713508 7.611564 0.000000 7.264799 1.890727 5.562022 4.080712 5.847984 2.500041 6.507181 5.244454 3.060639 1.538317 7.614362 6.453592 2.783003 0.000000 3.045997 7.263502 3.199840 3.570293 2.144377 4.639072 1.112836 2.810167 5.819563 4.476763 2.182242 3.481611 7.079365 5.902413 0.000000 3.827061 8.212987 2.755851 3.914264 2.096428 5.340041 1.104710 3.431016 6.257264 5.586301 2.172955 4.044245 7.698207 7.105247 1.793847 0.000000 3.824492 5.553647 2.762600 4.178200 2.095330 4.169381 3.432755 1.104838 4.517461 3.829344 4.046583 2.172683 5.665432 5.076581 3.778995 4.189338 0.000000 3.030628 5.459786 3.212771 3.766467 2.145838 3.822390 2.807948 1.114745 4.710359 3.112842 3.471565 2.177462 5.757944 4.399329 2.638988 3.779130 1.798288 0.000000 7.246450 3.041839 3.592302 3.212161 4.648470 2.143686 5.829195 4.467126 1.112694 2.801759 7.082972 5.890420 2.181387 3.474362 5.790754 6.139490 3.790677 4.353507 0.000000 8.179535 3.826811 3.898637 2.752986 5.322201 2.096533 6.242413 5.557582 1.104585 3.429635 7.680829 7.076608 2.173419 4.045808 6.114826 6.284408 5.103258 5.391564 1.794204 0.000000 5.518079 3.825601 4.188431 2.763534 4.176147 2.095577 4.525334 3.821058 3.431479 1.104789 5.655528 5.053209 4.048847 2.172810 3.796747 5.128846 4.061845 2.879173 3.771473 4.189163 0.000000 5.450430 3.034348 3.798723 3.225162 3.852156 2.147011 4.739346 3.126775 2.803779 1.115063 5.771762 4.398020 3.472438 2.179175 4.381344 5.432710 2.899299 2.439267 2.627002 3.773606 1.798661 0.000000 2.470139 9.349377 4.231574 5.962628 2.769330 7.012069 2.186578 3.418045 7.809723 6.879947 1.102982 2.969930 9.195798 8.336057 3.103591 2.516732 4.223035 4.101422 7.395902 8.036515 6.472488 6.368459 0.000000 2.436888 9.546491 4.899072 5.950454 3.456110 7.075900 2.181462 4.060620 8.146243 6.837440 1.102563 3.763289 9.456642 8.231981 2.500151 2.527535 5.089069 4.298563 7.948616 8.405094 6.168702 6.545113 1.800660 0.000000 2.436735 7.109697 4.901021 6.151549 3.453635 6.146039 4.063665 2.182250 6.750723 5.335246 3.764031 1.102687 7.701395 6.358872 4.313040 5.088847 2.524234 2.498079 6.104942 7.465059 5.222611 4.410004 3.997920 4.658865 0.000000 2.470684 7.969783 4.227976 6.076351 2.762956 6.472148 3.414623 2.186194 6.979869 6.045341 2.968804 1.102971 8.173452 7.306571 4.105723 4.214131 2.519445 3.100667 6.279171 7.466718 5.959646 5.175131 2.734509 3.997499 1.800447 0.000000 9.327153 2.471194 5.960274 4.219239 7.012361 2.766805 7.806655 6.875825 2.186326 3.422335 9.187416 8.327918 1.102927 2.976973 7.383330 8.045260 6.477962 6.351421 3.102874 2.518183 4.227994 4.104450 9.742375 9.837984 8.461379 8.946487 0.000000 9.534660 2.436771 5.959939 4.897354 7.084624 3.455216 8.152327 6.838795 2.181709 4.061365 9.459054 8.231598 1.102573 3.765794 7.945323 8.422062 6.178075 6.531314 2.500655 2.528057 5.090313 4.297292 9.849279 10.258894 8.299539 8.693668 1.800967 0.000000 7.101231 2.436307 6.176979 4.901786 6.174755 3.452601 6.776507 5.358568 4.061888 2.183453 7.712160 6.367456 3.766462 1.102695 6.130237 7.501727 5.255817 4.425932 4.303294 5.089142 2.525733 2.500009 8.475397 8.308147 6.110049 7.292132 4.004858 4.659686 0.000000 7.941165 2.471154 6.083151 4.216325 6.479827 2.759200 6.982727 6.047594 3.415988 2.185723 8.163392 7.296931 2.974771 1.102927 6.275885 7.483326 5.974073 5.166545 4.101377 4.219252 2.517592 3.101280 8.942946 8.680249 7.276008 8.170329 2.745011 4.003691 1.800897 0.000000 C8H16N2S4 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 0 252.35899999999987 AuxInfo=1/0/N:7,8,11,12,5,3,1;9,10,13,14,6,4,2/E:2*(1,2)(3,4)/CRV:2*6.1/rA:30SSS1S1NNCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6;s6;s1s7;s1s8;s2s9;s2s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7390274 0.1955909 0.1712862 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= 8778 NPrTT= 40808 LenC2= 7553 LenP2D= 22638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.01D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2015.02632409238 -2015.10180219394 -0.075478101561 -2015.15599415610 -0.054191962162 -2014.61467369173 0.541320464366 -2015.22492116071 -0.610247468978 -2015.27047867368 -0.045557512969 -2015.27576607512 -0.005287401442 -2015.27658372479 -0.000817649668 -2015.27662999212 -0.000046267325 -2015.27663910788 -0.000009115764 -2015.27673923161 -0.000100123730 -2015.27673961726 -0.000000385648 -2015.27673938670 0.000000230561 -2015.27673968497 -0.000000298268 -2015.27673969585 -0.000000010884 -2015.27673969649 -0.000000000635 -2015.27673969714 -0.000000000651 -2015.27673969710 0.000000000036 -2015.27673969716 -0.000000000056 -2015.27673970 19 2.008712925063e+03 -7.516898135842e+03 2.118311239669e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940951. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.02D-14 1.08D-09 XBig12= 9.54D+02 2.75D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.02D-14 1.08D-09 XBig12= 6.88D+02 3.85D+00. 90 vectors produced by pass 2 Test12= 1.02D-14 1.08D-09 XBig12= 4.28D+00 4.04D-01. 90 vectors produced by pass 3 Test12= 1.02D-14 1.08D-09 XBig12= 2.90D-03 6.65D-03. 58 vectors produced by pass 4 Test12= 1.02D-14 1.08D-09 XBig12= 2.74D-07 5.40D-05. 6 vectors produced by pass 5 Test12= 1.02D-14 1.08D-09 XBig12= 1.74D-11 4.59D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.08D-09 XBig12= 3.98D-15 6.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 427 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.720 -0.339 164.616 -1.362 0.098 135.809 523.051 -1.829 314.313 -80.309 0.751 301.360 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1597.600S Mon Jan 8 07:05:47 2018 -88.10350 -88.10336 -88.07872 -88.07867 -14.04229 -14.04222 -9.94465 -9.94451 -9.94203 -9.94199 -9.93373 -9.93373 -9.93265 -9.93259 -7.70117 -7.70107 -7.67966 -7.67960 -5.72605 -5.72594 -5.72027 -5.72016 -5.70955 -5.70945 -5.70277 -5.70272 -5.69881 -5.69874 -5.68831 -5.68825 -0.86526 -0.86221 -0.74062 -0.73718 -0.71082 -0.71022 -0.65899 -0.63276 -0.58921 -0.58818 -0.57837 -0.56353 -0.51182 -0.50155 -0.45085 -0.43541 -0.43297 -0.42655 -0.41884 -0.41840 -0.39119 -0.39094 -0.38314 -0.37493 -0.37278 -0.37209 -0.35935 -0.33763 -0.33659 -0.33258 -0.30258 -0.30211 -0.29175 -0.27421 -0.27355 -0.23609 -0.21247 -0.20949 -0.19511 -0.19355 -0.18243 -0.09625 -0.02186 -0.02046 -0.00053 0.00023 0.02180 0.02278 0.06824 0.08692 0.09325 0.10381 0.10740 0.11255 0.12070 0.12851 0.13109 0.13654 0.13698 0.14062 0.15781 0.16107 0.16363 0.17503 0.17679 0.17707 0.17980 0.18636 0.19110 0.19458 0.20697 0.20807 0.23932 0.26815 0.27147 0.28518 0.28872 0.28938 0.29200 0.30013 0.31221 0.32404 0.32678 0.33376 0.34318 0.34467 0.34822 0.36454 0.36540 0.39171 0.39614 0.43104 0.45210 0.46749 0.47040 0.49466 0.49871 0.51665 0.51748 0.52983 0.53193 0.55803 0.58952 0.60555 0.60716 0.62671 0.63265 0.63900 0.65663 0.67478 0.68222 0.68301 0.75995 0.76866 0.79311 0.80229 0.81434 0.84639 0.88331 0.91052 0.92210 0.93571 0.94070 0.95607 0.96373 0.96781 0.98164 0.98950 1.07995 1.08479 1.09792 1.11434 1.11502 1.12271 1.13100 1.17043 1.18010 1.18600 1.19244 1.23357 1.34143 1.38098 1.39756 1.39804 5.10436 5.12672 5.13886 5.13976 5.14274 5.15331 5.15513 5.16040 5.19015 5.19637 5.22798 5.22986 7.28254 7.32159 7.40540 7.41637 22.46335 22.46695 22.52449 22.53141 22.59180 22.59854 22.64349 22.64935 31.43414 31.44384 191.48516 191.54649 191.64180 191.65641 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 S S S S N N C C C C C C C C H H H H H H H H H H H H H H H H 0.176555 0.176217 0.134429 0.134397 -0.405291 -0.405804 -0.282501 -0.270440 -0.282795 -0.270154 -0.651918 -0.661930 -0.651044 -0.661572 0.229265 0.238695 0.234343 0.220507 0.229012 0.238777 0.234454 0.219894 0.266450 0.253095 0.251562 0.267214 0.266575 0.253097 0.251620 0.267292 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 S S S S N N C C C C C C C C 0.176555 0.176217 0.134429 0.134397 -0.405291 -0.405804 0.185459 0.184410 0.184994 0.184194 -0.132373 -0.143154 -0.131372 -0.142661 0.00000 -6.82410023e-03 -1.28223078e-01 6.29601952e-03 2.52719620e+02 -3.38795484e-01 1.64616215e+02 -1.36201290e+00 9.77710775e-02 1.35809458e+02 -10.6700 -3.2909 -0.0018 0.0022 0.0024 5.4843 24.0885 34.7225 41.0340 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0335 34.5863 41.0138 61.6368 68.9583 107.5472 144.6445 209.6425 210.3042 218.3640 230.5597 278.4627 289.1491 290.6652 315.3081 337.5895 370.6658 373.0818 408.3576 410.7750 487.8122 489.3465 612.9519 614.1854 630.9933 636.9895 638.1346 638.6523 795.4116 796.4348 877.5534 892.2660 958.8331 959.8703 964.0035 965.2106 990.9459 992.6906 1038.4290 1040.3024 1041.8453 1042.4747 1125.8520 1126.4086 1157.7299 1160.6010 1203.2557 1204.2971 1231.9333 1233.0701 1261.3375 1262.9577 1274.0460 1276.2506 1311.9989 1313.7347 1327.7693 1333.7476 1345.2225 1354.8261 1422.6152 1422.7970 1430.4281 1430.9873 1444.6464 1445.7977 1454.4904 1454.9419 2914.6967 2918.9365 2939.8466 2941.3777 3025.5426 3025.7965 3027.8707 3028.1065 3049.0078 3050.0869 3054.4004 3055.7176 3106.4779 3106.7624 3107.6947 3108.0396 7.1663 4.7997 5.1277 4.5282 4.3494 4.8241 4.9258 2.4060 2.3493 3.0194 3.7888 7.9662 4.9347 6.7338 3.3400 4.1809 2.4777 2.4657 2.9996 3.0355 3.8819 3.8867 4.9459 5.1826 2.6922 2.6389 4.9139 4.8969 1.5498 1.5449 3.3402 3.2828 2.0639 2.1072 1.6128 1.5864 2.0884 2.0688 2.1366 2.1090 2.2038 2.0862 2.9378 2.9201 1.1537 1.1600 1.2112 1.2115 1.7122 1.7119 1.3689 1.3674 1.1830 1.1850 1.1629 1.1657 1.2557 1.2451 1.3268 1.3281 1.0887 1.0886 1.0893 1.0892 1.0776 1.0779 1.0832 1.0833 1.0674 1.0670 1.0668 1.0668 1.0601 1.0600 1.0599 1.0596 1.0898 1.0902 1.0930 1.0932 1.1072 1.1072 1.1067 1.1068 0.0024 0.0034 0.0051 0.0101 0.0122 0.0329 0.0607 0.0623 0.0612 0.0848 0.1187 0.3639 0.2431 0.3352 0.1956 0.2807 0.2006 0.2022 0.2947 0.3018 0.5443 0.5484 1.0948 1.1518 0.6316 0.6309 1.1790 1.1768 0.5777 0.5774 1.5156 1.5399 1.1180 1.1439 0.8831 0.8708 1.2083 1.2011 1.3574 1.3448 1.4094 1.3358 2.1940 2.1830 0.9111 0.9206 1.0332 1.0352 1.5310 1.5335 1.2831 1.2851 1.1314 1.1372 1.1794 1.1854 1.3043 1.3049 1.4146 1.4363 1.2982 1.2984 1.3132 1.3141 1.3251 1.3275 1.3502 1.3512 5.3428 5.3561 5.4323 5.4381 5.7175 5.7181 5.7249 5.7245 5.9694 5.9754 6.0078 6.0142 6.2950 6.2961 6.2976 6.2995 0.0005 0.0691 0.0012 0.1577 0.0272 0.5157 12.3957 3.3235 1.2800 1.7428 31.2799 0.3061 1.2001 0.3277 1.1056 0.0039 10.0598 24.0125 0.7555 0.4491 0.3561 0.1291 28.9860 5.9781 47.2296 0.4412 1.2588 1.2614 0.5995 0.2962 200.7425 23.3502 20.4302 27.3715 19.2658 1.9792 0.3643 0.2328 27.1577 2.8199 0.6961 1.1963 4.0379 4.2217 0.8211 0.2782 3.9482 2.0681 9.5983 7.4999 13.8462 0.8966 37.4720 25.0436 10.4160 3.9865 2.5665 0.2261 50.3649 3.8312 5.9711 5.0476 30.0028 17.3127 6.1393 11.5414 30.2541 40.1729 10.3239 35.0514 46.3293 12.3394 38.1839 15.2826 17.6649 19.0752 9.4515 34.5050 18.7189 17.9559 14.1938 12.4616 6.5271 6.1175 16 16 16 16 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.19 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