Gaussian 09 GINC-KIMIK2033 CBGUSER 000264522 EM64L-G09RevD.01 26-Feb-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 306.3019999999998 0 1 AuxInfo=1/0/N:14,15,18,19,20,21,16,17,9,10,11,13,12,8,6,7,4,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,19.1,20.1/rA:34SS1O1NNNN2N2C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s4s7s9;s3s5s9;s2s4s5;s1s6s7;s4;s5;s1;s16;s17;s17;s8s18;s8s19;s6;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26129.inp" -scrdir="/scratch/" chk=000264522.chk nprocshared=4 mem=7GB #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 000264522 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 32 32 16 14 14 14 14 14 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 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 13 16 12 11 10 12 14 11 12 15 9 13 22 10 13 20 21 10 11 23 24 25 26 27 28 17 29 30 18 19 20 31 21 32 33 34 1.7378 1.8216 1.6633 1.2121 1.3958 1.4032 1.4843 1.4495 1.3995 1.4902 1.4069 1.3853 1.0079 1.3938 1.3721 1.3583 1.3583 1.4229 1.4435 1.1074 1.1048 1.1074 1.1056 1.1056 1.1072 1.4916 1.1113 1.1113 1.4031 1.4031 1.404 1.088 1.404 1.088 1.0972 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 10 10 12 11 11 12 9 9 13 10 20 6 6 10 4 4 7 3 3 5 2 2 4 1 1 6 4 4 4 23 23 24 5 5 5 26 26 27 1 1 1 17 17 29 16 16 18 17 17 20 17 17 21 8 8 18 8 8 19 1 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 12 14 14 12 15 15 13 22 22 13 21 10 11 11 7 9 9 5 9 9 4 5 5 6 7 7 23 24 25 24 25 25 26 27 28 27 28 28 17 29 30 29 30 30 18 19 19 20 31 31 21 32 32 18 33 33 19 34 34 102.2955 119.2477 120.4709 120.2814 125.5904 117.0382 117.3713 106.1448 124.4495 129.4056 104.5177 117.9266 106.1118 130.0296 123.8587 129.3039 120.3665 110.3297 120.4665 128.0246 111.5089 119.0358 121.5363 119.4279 122.1095 124.9945 112.896 110.5078 110.4633 110.5114 108.669 107.9601 108.6578 110.7852 110.7861 109.8438 108.335 108.512 108.5098 104.1655 110.5829 110.5835 113.1534 113.1532 105.3205 120.5264 120.5264 118.9472 118.7008 121.0373 120.2618 118.7009 121.0372 120.2618 122.8622 115.9972 121.1406 122.8622 115.9972 121.1406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 13 12 12 14 14 10 10 14 14 10 10 10 12 12 12 12 12 15 15 11 11 15 15 11 11 11 12 12 12 13 13 22 22 9 9 22 22 13 13 10 10 21 21 20 20 6 6 11 11 6 6 10 10 1 1 29 29 30 30 16 16 19 19 16 16 18 18 17 17 31 31 17 17 32 32 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 9 9 9 9 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 16 16 16 10 10 10 10 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 9 9 9 9 13 13 13 13 10 10 13 13 20 20 21 21 10 10 10 10 11 11 11 11 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 7 17 29 30 7 9 7 9 2 5 2 5 23 24 25 23 24 25 3 9 3 9 2 4 2 4 26 27 28 26 27 28 10 11 10 11 1 7 1 7 4 9 1 6 18 33 19 34 4 7 4 7 3 5 3 5 18 19 18 19 18 19 20 31 20 31 21 32 21 32 8 33 8 33 8 34 8 34 179.9791 -0.0164 -179.997 58.1352 -58.1291 179.9851 -0.0165 0.0228 -179.9788 -179.9243 0.0116 0.038 179.974 120.0852 -0.2032 -120.4799 -59.8767 179.8349 59.5582 -179.9927 -0.0171 -0.0041 179.9716 179.9405 0.0062 -0.0481 -179.9824 -119.8241 119.9125 0.0452 60.1655 -60.0979 -179.9651 0.0021 179.9983 179.9991 -0.0047 -179.9988 -0.0029 0.0044 -179.9997 179.9975 -0.001 179.9982 0.0024 0.0216 -179.9744 -0.0215 179.9742 -179.9994 -0.0007 0.0041 -179.9972 -0.0105 -179.9839 179.9851 0.0118 90.0519 -90.059 -149.7968 30.0923 -30.1001 149.789 179.7893 -0.3164 -0.1015 179.7928 -179.7892 0.3166 0.1016 -179.7926 0.0404 -179.9638 -179.8547 0.1411 -0.0406 179.9639 179.8545 -0.1411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64739 LenC2= 10236 LenP2D= 31644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.36D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00499 0.00577 0.00876 0.01070 0.01193 0.01224 0.01259 0.01403 0.01565 0.01628 0.01659 0.01675 0.01699 0.01731 0.01750 0.01762 0.01920 0.02042 0.02042 0.02055 0.02063 0.02105 0.02109 0.02206 0.05063 0.06408 0.07393 0.07452 0.07571 0.07571 0.10105 0.13742 0.15447 0.15917 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16018 0.16093 0.16276 0.21224 0.22000 0.22827 0.23784 0.24068 0.24766 0.24956 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.26066 0.27205 0.29143 0.31453 0.32448 0.32465 0.32878 0.32894 0.32910 0.33069 0.33084 0.33188 0.33500 0.33782 0.33998 0.34006 0.34979 0.35050 0.35094 0.37116 0.37432 0.39309 0.40714 0.41140 0.41651 0.43288 0.44470 0.44601 0.45085 0.45337 0.45965 0.46525 0.47081 0.47725 0.49894 0.51529 0.52580 0.90805 RFO step: Lambda=-4.06880232D-06. 1 2 3 0.00198814 0.00000272 0.00000000 0.00000183 0.00000137 0.00000137 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 3.39947 3.63256 3.24733 2.39872 2.62040 2.66302 2.79370 2.74138 2.67401 2.80072 2.64958 2.62079 1.92770 2.63136 2.57101 2.58326 2.58326 2.64497 2.70670 2.08316 2.07865 2.08313 2.08303 2.08302 2.07806 2.84907 2.07827 2.07827 2.67940 2.67940 2.67034 2.07018 2.67034 2.07018 2.07058 2.07058 1.70953 2.09241 2.09372 2.09706 2.20904 2.02149 2.05266 1.86494 2.18112 2.23713 1.81711 2.03897 1.83599 2.28065 2.16655 2.21885 2.11632 1.94801 2.14148 2.20363 1.93808 2.10670 2.13251 2.04397 2.13519 2.18926 1.95873 1.91754 1.87631 1.91750 1.93500 1.88267 1.93511 1.91766 1.91765 1.87041 1.88514 1.93661 1.93665 1.89470 1.85107 1.85109 1.97464 1.97464 1.90930 2.11540 2.11539 2.05240 2.08120 2.10663 2.09535 2.08120 2.10662 2.09536 2.15629 2.01981 2.10709 2.15629 2.01981 2.10708 -3.14148 0.00027 3.14135 1.01433 -1.01481 -3.14158 -0.00007 0.00013 -3.14155 3.14157 0.00022 -0.00014 -3.14149 2.10677 -0.00049 -2.10785 -1.03471 3.14122 1.03385 -3.14147 0.00016 0.00005 -3.14151 3.14156 -0.00028 0.00004 3.14139 -2.10550 2.10596 0.00021 1.03603 -1.03571 -3.14145 0.00017 -3.14138 -3.14154 0.00009 3.14152 -0.00021 0.00006 3.14151 3.14148 -0.00004 -3.14158 0.00016 -0.00051 3.14025 0.00051 -3.14025 3.14157 -0.00009 -0.00006 3.14147 0.00001 3.14156 -3.14154 0.00001 1.57219 -1.57214 -2.66131 0.47754 -0.47751 2.66134 3.13364 -0.00518 -0.00531 3.13906 -3.13363 0.00519 0.00531 -3.13905 0.00302 -3.13770 -3.14134 0.00113 -0.00302 3.13770 3.14132 -0.00114 -0.00057 0.00044 -0.00033 -0.00086 0.00016 0.00013 -0.00006 -0.00013 -0.00002 0.00000 -0.00004 0.00008 0.00001 0.00003 0.00007 -0.00007 -0.00007 -0.00012 0.00024 -0.00002 0.00006 -0.00002 -0.00001 -0.00001 0.00003 -0.00011 0.00004 0.00004 0.00003 0.00003 0.00005 0.00001 0.00005 0.00001 -0.00001 -0.00001 0.00023 0.00006 -0.00023 0.00016 0.00010 0.00015 -0.00025 0.00011 -0.00008 -0.00003 0.00010 0.00007 0.00000 -0.00003 0.00003 0.00010 -0.00008 -0.00002 0.00014 -0.00011 -0.00002 0.00027 -0.00018 -0.00009 0.00009 0.00011 -0.00020 0.00004 0.00006 0.00004 -0.00007 0.00000 -0.00007 0.00003 0.00003 0.00010 0.00001 -0.00008 -0.00008 -0.00019 0.00000 -0.00001 0.00015 0.00016 -0.00013 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00020 0.00253 -0.00027 0.00004 0.00012 -0.00028 0.00010 -0.00073 0.00009 0.00004 -0.00017 0.00004 -0.00009 0.00002 -0.00008 -0.00001 -0.00001 0.00027 0.00016 0.00005 0.00000 0.00006 0.00000 0.00000 0.00000 -0.00085 -0.00002 -0.00002 -0.00001 -0.00001 -0.00010 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0.00003 0.00002 0.00001 0.00000 -0.00003 0.00005 -0.00103 -0.00095 0.00097 0.00104 -0.00010 -0.00007 -0.00018 -0.00015 0.00010 0.00007 0.00018 0.00015 0.00025 -0.00007 0.00022 -0.00010 -0.00026 0.00007 -0.00023 0.00010 -0.00195 0.00153 -0.00092 -0.00099 0.00040 0.00034 -0.00013 -0.00031 -0.00011 0.00010 -0.00006 0.00019 0.00004 0.00006 0.00023 -0.00014 -0.00014 -0.00038 0.00061 -0.00009 0.00018 -0.00008 -0.00005 -0.00005 0.00012 -0.00029 0.00013 0.00013 0.00006 0.00006 0.00013 0.00003 0.00013 0.00003 -0.00004 -0.00004 0.00085 0.00019 -0.00087 0.00068 0.00041 0.00076 -0.00118 0.00055 -0.00043 -0.00012 0.00057 0.00024 -0.00005 -0.00013 0.00018 0.00041 -0.00024 -0.00017 0.00052 -0.00030 -0.00022 0.00131 -0.00099 -0.00033 0.00044 0.00045 -0.00089 0.00031 0.00044 0.00030 -0.00056 0.00012 -0.00060 0.00030 0.00028 0.00070 0.00022 -0.00074 -0.00074 -0.00091 -0.00036 -0.00036 0.00115 0.00116 -0.00088 -0.00005 -0.00005 0.00010 -0.00007 -0.00010 0.00017 -0.00007 -0.00010 0.00017 -0.00009 -0.00002 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-0.00005 0.00000 -0.00009 0.00013 -0.00144 -0.00123 0.00126 0.00148 0.00072 0.00049 0.00051 0.00028 -0.00072 -0.00048 -0.00051 -0.00028 -0.00082 0.00040 -0.00059 0.00063 0.00081 -0.00040 0.00059 -0.00063 3.39732 3.63662 3.24613 2.39777 2.62093 2.66308 2.79367 2.74034 2.67399 2.80086 2.64935 2.62103 1.92765 2.63145 2.57116 2.58311 2.58311 2.64485 2.70747 2.08312 2.07883 2.08311 2.08298 2.08298 2.07818 2.84792 2.07838 2.07837 2.67944 2.67944 2.67036 2.07015 2.67036 2.07015 2.07056 2.07056 1.71010 2.09273 2.09274 2.09771 2.20926 2.02231 2.05162 1.86525 2.18078 2.23716 1.81754 2.03926 1.83609 2.28072 2.16638 2.21949 2.11594 1.94775 2.14216 2.20269 1.93833 2.10764 2.13182 2.04373 2.13524 2.18980 1.95814 1.91789 1.87666 1.91786 1.93440 1.88289 1.93444 1.91784 1.91781 1.87095 1.88553 1.93597 1.93601 1.89321 1.84981 1.84982 1.97663 1.97663 1.90887 2.11536 2.11536 2.05246 2.08117 2.10654 2.09547 2.08117 2.10653 2.09548 2.15615 2.01975 2.10729 2.15615 2.01975 2.10729 -3.14138 -0.00004 3.14129 1.01344 -1.01404 3.14158 0.00005 0.00007 -3.14146 -3.14126 -0.00008 0.00024 3.14142 2.10676 -0.00019 -2.10718 -1.03475 3.14149 1.03450 3.14154 -0.00006 -0.00012 3.14146 3.14127 0.00009 -0.00025 -3.14143 -2.10527 2.10548 0.00009 1.03625 -1.03618 -3.14157 -0.00031 3.14142 3.14148 0.00003 -3.14145 0.00036 -0.00006 -3.14143 -3.14149 0.00005 3.14157 -0.00025 0.00055 3.14015 -0.00055 -3.14015 -3.14148 0.00016 -0.00001 -3.14156 -0.00015 3.14145 -3.14158 0.00002 1.57210 -1.57201 -2.66275 0.47631 -0.47624 2.66282 3.13435 -0.00469 -0.00480 3.13934 -3.13435 0.00470 0.00481 -3.13933 0.00220 -3.13730 3.14126 0.00176 -0.00221 3.13730 -3.14128 -0.00177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000864 0.000113 0.008290 0.001987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.387997e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 13 16 12 11 10 12 14 11 12 15 9 13 22 10 13 20 21 10 11 23 24 25 26 27 28 17 29 30 18 19 20 31 21 32 33 34 1.7989 1.9223 1.7184 1.2693 1.3867 1.4092 1.4784 1.4507 1.415 1.4821 1.4021 1.3869 1.0201 1.3925 1.3605 1.367 1.367 1.3997 1.4323 1.1024 1.1 1.1023 1.1023 1.1023 1.0997 1.5077 1.0998 1.0998 1.4179 1.4179 1.4131 1.0955 1.4131 1.0955 1.0957 1.0957 -DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 10 10 12 11 11 12 9 9 13 10 20 6 6 10 4 4 7 3 3 5 2 2 4 1 1 6 4 4 4 23 23 24 5 5 5 26 26 27 1 1 1 17 17 29 16 16 18 17 17 20 17 17 21 8 8 18 8 8 19 1 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 12 14 14 12 15 15 13 22 22 13 21 10 11 11 7 9 9 5 9 9 4 5 5 6 7 7 23 24 25 24 25 25 26 27 28 27 28 28 17 29 30 29 30 30 18 19 19 20 31 31 21 32 32 18 33 33 19 34 34 97.9487 119.8861 119.9614 120.1525 126.5686 115.8227 117.6087 106.8529 124.9691 128.178 104.113 116.8242 105.1942 130.6716 124.1342 127.1309 121.2563 111.6128 122.6975 126.2586 111.0439 120.705 122.1841 117.1109 122.3375 125.4354 112.227 109.8669 107.5045 109.8649 110.8674 107.8693 110.8734 109.8737 109.873 107.1666 108.0104 110.9597 110.9619 108.5586 106.0586 106.0595 113.1385 113.1386 109.3949 121.2033 121.2028 117.5937 119.2441 120.7008 120.0549 119.2441 120.7007 120.055 123.5466 115.7263 120.7271 123.5466 115.7263 120.7271 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 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 16 16 13 13 13 12 12 14 14 10 10 14 14 10 10 10 12 12 12 12 12 15 15 11 11 15 15 11 11 11 12 12 12 13 13 22 22 9 9 22 22 13 13 10 10 21 21 20 20 6 6 11 11 6 6 10 10 1 1 29 29 30 30 16 16 19 19 16 16 18 18 17 17 31 31 17 17 32 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 9 9 9 9 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 16 16 16 10 10 10 10 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 9 9 9 9 13 13 13 13 10 10 13 13 20 20 21 21 10 10 10 10 11 11 11 11 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 7 17 29 30 7 9 7 9 2 5 2 5 23 24 25 23 24 25 3 9 3 9 2 4 2 4 26 27 28 26 27 28 10 11 10 11 1 7 1 7 4 9 1 6 18 33 19 34 4 7 4 7 3 5 3 5 18 19 18 19 18 19 20 31 20 31 21 32 21 32 8 33 8 33 8 34 8 -179.9937 0.0155 179.9859 58.1167 -58.1441 180.0006 -0.0039 0.0072 -179.9973 -180.0013 0.0127 -0.0079 180.0061 120.7091 -0.028 -120.7712 -59.2842 179.9786 59.2354 180.007 0.0093 0.0026 180.0049 179.998 -0.0162 0.0024 -180.0118 -120.6361 120.6623 0.012 59.36 -59.3416 -179.9919 0.01 180.0123 180.0028 0.0052 -180.0042 -0.0122 0.0033 -180.0048 -180.0063 -0.0022 180.0005 0.0089 -0.029 179.9232 0.0292 -179.9231 -180.0011 -0.005 -0.0032 -180.0071 0.0005 179.9981 -179.9968 0.0008 90.0801 -90.077 -152.4819 27.3609 -27.3591 152.4837 179.5441 -0.2967 -0.3042 179.855 -179.5439 0.2973 0.3044 -179.8544 0.1728 -179.7771 180.0146 0.0647 -0.1732 179.7769 -180.0154 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.3019999999998 AuxInfo=1/0/N:14,15,18,19,20,21,16,17,9,10,11,13,12,8,6,7,4,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,19.1,20.1/rA:34SS1O1NNNN2N2C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s4s7s9;s3s5s9;s2s4s5;s1s6s7;s4;s5;s1;s16;s17;s17;s8s18;s8s19;s6;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.818545 0.000000 5.826890 4.985550 0.000000 5.211606 2.645901 4.142565 0.000000 6.266127 2.675866 2.313388 2.420186 0.000000 2.738345 5.837322 3.097516 3.588673 3.765399 0.000000 2.763679 5.166123 4.700718 2.521077 4.152255 2.298047 0.000000 5.074086 12.381227 10.883983 9.747800 11.241039 7.809936 7.262752 0.000000 3.906818 4.464011 2.389278 2.445670 2.391447 1.406913 2.312043 8.942263 0.000000 3.883013 3.937810 3.669146 1.395845 2.772783 2.261701 1.393809 8.621171 1.422939 0.000000 5.270270 4.053644 1.212110 2.932843 1.449460 2.583739 3.691953 10.335527 1.443533 2.529302 0.000000 6.276556 1.663268 3.612610 1.403159 1.399544 4.178440 3.753657 11.015808 2.800747 2.414771 2.533945 0.000000 1.737834 6.120356 4.383769 3.560221 4.546630 1.385329 1.372144 6.714074 2.232144 2.187312 3.651820 4.550695 0.000000 5.779654 2.963894 5.626569 1.484261 3.783490 4.751124 3.038040 9.777500 3.809144 2.500527 4.417105 2.504443 4.346963 0.000000 7.672922 2.956111 2.755967 3.764934 1.490160 5.063441 5.642137 12.688815 3.766365 4.262306 2.507040 2.469206 5.977336 4.972351 0.000000 1.821623 8.073298 7.156243 5.442455 7.082308 4.112594 2.985585 4.307951 4.934582 4.370619 6.376903 6.732744 2.772483 5.530415 8.562353 0.000000 2.621687 9.564919 8.382808 6.932724 8.504718 5.287710 4.459515 2.816313 6.276311 5.832380 7.704126 8.212505 4.052566 6.993052 9.972955 1.491643 0.000000 3.406928 10.348131 9.078279 7.739914 9.271304 6.022798 5.306918 2.426114 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9.641708 6.353375 0.000000 5.039737 4.126060 6.083566 2.091346 4.500291 4.510682 2.428908 8.535142 3.905365 2.506364 4.832415 3.387842 3.789342 1.099973 5.829145 4.401444 5.790123 6.598039 6.597775 7.926933 7.926721 5.530641 1.813556 0.000000 6.461529 2.925312 6.136855 2.123265 4.118325 5.374715 3.727427 10.154034 4.411838 3.204981 4.893925 2.797309 5.003578 1.102347 5.169632 6.019140 7.416807 8.332529 8.068837 9.642256 9.424458 6.353830 1.782166 1.813611 0.000000 8.284190 2.898006 3.554684 4.084691 2.126577 5.677728 6.086532 13.329135 4.367095 4.713912 3.217609 2.763141 6.522921 5.157163 1.102292 9.012717 10.495880 11.190518 11.381559 12.590838 12.754202 6.085755 5.108783 6.068782 5.410372 0.000000 8.284100 2.897690 3.554978 4.084479 2.126566 5.677814 6.086388 13.328699 4.367148 4.713810 3.217765 2.762999 6.522846 5.156870 1.102289 9.012432 10.495530 11.381808 11.189510 12.754320 12.589881 6.085930 5.410734 6.068371 5.107930 1.783661 0.000000 7.769731 4.112715 2.223161 4.499307 2.089944 4.992206 5.999162 13.015202 3.868270 4.679348 2.451849 3.372609 6.099792 5.839172 1.099661 8.814748 10.246087 11.018655 11.017922 12.373667 12.373041 5.153906 6.089861 6.590235 6.089369 1.814250 1.814270 0.000000 2.464589 7.626704 7.155054 4.996521 6.807717 4.243394 2.769872 4.906459 4.856998 4.108197 6.263543 6.338163 2.903269 4.892412 8.278184 1.099772 2.187612 3.438214 2.732638 4.599877 4.120467 4.912006 5.667550 3.917493 5.378474 8.820020 8.636302 8.632280 0.000000 2.464603 7.627140 7.155582 4.996898 6.808247 4.243704 2.770110 4.906466 4.857413 4.108554 6.264046 6.338594 2.903548 4.892653 8.278786 1.099772 2.187614 2.732645 3.438216 4.120476 4.599881 4.912291 5.378070 3.917822 5.668222 8.637192 8.820298 8.632951 1.795073 0.000000 3.678277 10.009155 8.998849 7.413789 9.021926 6.044717 5.166654 3.426463 6.938154 6.447203 8.302803 8.692231 4.881621 7.344134 10.450513 2.780093 2.190100 1.095491 3.430932 2.178872 3.859752 6.406078 7.679737 6.380814 8.170258 10.752026 11.107302 10.680282 3.787346 2.553528 0.000000 3.678201 10.008332 8.997774 7.413151 9.020915 6.044135 5.166316 3.426465 6.937403 6.446619 8.301835 8.691442 4.881172 7.343739 10.449313 2.780080 2.190099 3.430931 1.095490 3.859753 2.178873 6.405484 8.169554 6.380324 7.679967 11.106502 10.750486 10.678918 2.553521 3.787344 4.358314 0.000000 5.597812 12.450059 11.267084 9.826125 11.442963 8.248785 7.498798 2.090359 9.271722 8.832257 10.649749 11.131723 7.108773 9.690081 12.878730 4.731190 3.442918 2.186228 3.860320 1.095705 3.304532 8.472647 10.064691 8.669065 10.428051 13.230331 13.508295 13.062646 5.567217 4.847945 2.521592 4.954499 0.000000 5.597771 12.449425 11.266268 9.825664 11.442204 8.248382 7.498577 2.090360 9.271189 8.831851 10.649031 11.131134 7.108482 9.689793 12.877801 4.731183 3.442917 3.860319 2.186227 3.304531 1.095704 8.472226 10.427448 8.668717 10.064930 13.507819 13.228982 13.061584 4.847934 5.567220 4.954498 2.521594 4.173317 0.000000 0.7284021 0.0947154 0.0864258 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= 232 232 232 232 233 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 12880 NPrTT= 64739 LenC2= 10197 LenP2D= 31537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.43D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 232 232 232 232 232 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1646.73025504651 -1646.05147689782 0.678778148689 -1646.64452048510 -0.593043587285 -1646.99426869169 -0.349748206593 -1647.01275031963 -0.018481627932 -1647.03789902957 -0.025148709949 -1647.04051082515 -0.002611795576 -1647.04120627336 -0.000695448205 -1647.04141767250 -0.000211399148 -1647.04146174272 -0.000044070218 -1647.04147274288 -0.000011000159 -1647.04139396912 0.000078773756 -1647.04139288465 0.000001084476 -1647.04139459834 -0.000001713692 -1647.04139463017 -0.000000031833 -1647.04139473850 -0.000000108327 -1647.04139474614 -0.000000007641 -1647.04139474645 -0.000000000304 -1647.04139474651 -0.000000000061 -1647.04139474651 -0.000000000001 -1647.04139475 20 1.641614133425e+03 -7.473067515719e+03 2.384667201181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.81006708e-01 1.33266941e-01 -5.72473438e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 8 7 7 7 7 7 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 -0.009107240 -0.031731905 0.000004288 0.029910869 0.026665662 -0.000006123 0.015450247 -0.079489178 0.000031585 -0.020554449 -0.003789796 -0.000048905 0.000279173 -0.002079186 -0.000043973 0.009824375 0.020655831 -0.000016103 0.000929169 -0.003284233 -0.000002603 -0.011397424 -0.001972902 0.000001510 0.004353085 0.013794339 -0.000016738 0.002412391 -0.021675593 -0.000003981 -0.017885613 0.064960138 -0.000003694 -0.010252827 -0.004744628 0.000090648 0.022550168 0.013208617 0.000001689 -0.001323468 0.005009586 -0.000041933 0.002793786 -0.006423054 -0.000012481 0.005245813 0.032614381 -0.000007829 0.000147799 0.009331609 -0.000001296 -0.002783764 -0.000950874 0.005097343 -0.002785511 -0.000951841 -0.005096757 -0.004375128 -0.001197773 0.004407723 -0.004376113 -0.001199174 -0.004406197 -0.002869369 -0.010596598 0.000005724 0.001044768 -0.002629286 -0.002780604 0.001226020 -0.007556581 0.000025610 0.001025346 -0.002681723 0.002816395 -0.002670177 0.002150473 -0.002027702 -0.002680222 0.002151196 0.002031624 -0.007016460 0.003990782 0.000000201 -0.001586261 -0.006693525 0.002012687 -0.001585098 -0.006694202 -0.002008991 0.002610221 0.000698930 0.004094545 0.002609263 0.000698406 -0.004095451 0.000418308 0.000205948 -0.000792938 0.000418324 0.000206156 0.000792726 0.079489178 0.013380547 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1647.05804881825 -1647.05807361363 -0.000024795383 -1647.05806511701 0.000008496624 -1647.05807630942 -0.000011192418 -1647.05807726434 -0.000000954919 -1647.05807728852 -0.000000024178 -1647.05807729547 -0.000000006945 -1647.05807729612 -0.000000000654 -1647.05807729620 -0.000000000081 -1647.05807729619 0.000000000014 -1647.05807730 10 1.641036153039e+03 -7.439607836781e+03 2.368206385283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.134486 -88.039693 -18.756769 -14.093156 -14.086659 -14.074982 -14.031618 -14.015977 -10.030153 -10.026002 -10.024257 -10.003428 -9.971760 -9.965904 -9.959727 -9.954122 -9.954115 -9.940968 -9.937561 -9.937544 -9.926357 -7.735525 -7.641682 -5.759098 -5.753618 -5.744537 -5.665743 -5.657925 -5.652128 -0.991658 -0.966712 -0.937869 -0.881464 -0.874651 -0.843058 -0.791598 -0.763766 -0.728727 -0.711514 -0.703140 -0.669303 -0.661818 -0.637476 -0.603787 -0.592166 -0.590158 -0.579850 -0.561083 -0.535887 -0.510125 -0.486795 -0.474499 -0.466706 -0.460106 -0.445638 -0.440767 -0.426603 -0.421036 -0.415049 -0.411858 -0.404652 -0.395143 -0.377912 -0.377202 -0.374903 -0.368824 -0.358178 -0.356300 -0.338457 -0.337868 -0.337027 -0.332874 -0.296871 -0.285230 -0.276223 -0.268320 -0.259808 -0.240827 -0.233610 -0.222102 -0.217762 -0.194515 -0.184385 -0.094039 -0.083755 -0.068656 -0.064416 -0.040881 -0.026478 0.004038 0.039194 0.051072 0.062484 0.062695 0.066788 0.080414 0.086035 0.093240 0.101195 0.113903 0.119654 0.120572 0.128110 0.132362 0.135600 0.139785 0.143359 0.149756 0.158394 0.160344 0.172059 0.178487 0.183517 0.186934 0.202210 0.202814 0.208527 0.215065 0.229844 0.231796 0.247093 0.251714 0.252727 0.259637 0.263314 0.265888 0.272386 0.279180 0.281465 0.286894 0.292323 0.294616 0.295291 0.305573 0.312263 0.314666 0.325345 0.328654 0.334838 0.346154 0.351056 0.354552 0.366488 0.368119 0.369863 0.378652 0.383074 0.399035 0.400487 0.414819 0.415072 0.420594 0.430326 0.439144 0.445866 0.459481 0.470255 0.487841 0.503413 0.509841 0.522683 0.529665 0.555596 0.561420 0.570376 0.571849 0.587309 0.590602 0.601256 0.607660 0.608152 0.614767 0.623294 0.648867 0.654561 0.656487 0.667073 0.694843 0.699036 0.712221 0.740335 0.756827 0.765256 0.800357 0.803700 0.816813 0.825872 0.837122 0.841594 0.853868 0.871911 0.903457 0.906990 0.913453 0.920165 0.930140 0.972141 0.984654 0.988079 1.011376 1.021682 1.024928 1.055018 1.085068 1.089861 1.092459 1.099860 1.117071 1.137234 1.138263 1.165569 1.181737 1.208172 1.232212 1.275098 1.310591 1.318127 1.385669 1.407120 1.415006 1.468435 1.513615 1.698155 5.093661 5.105713 5.141399 5.197422 5.199205 5.229621 7.400700 7.486225 22.317545 22.343855 22.385526 22.449403 22.484716 22.516027 22.549378 22.553429 22.575868 22.605464 22.633814 22.680764 22.698221 31.440819 31.461579 31.473717 31.490176 31.541137 41.550078 191.648071 191.749740 121.095968 121.096045 29.117618 22.044393 22.045402 22.046290 22.046382 22.046726 15.956168 15.955603 15.959962 15.952444 15.951395 15.956041 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0.48031 0.17276 0.50601 0.23128 0.50808 0.23777 0.50601 0.23127 0.50629 0.23479 0.50629 0.23479 0.50432 0.22810 0.50658 0.19081 0.50658 0.19081 0.51268 0.24552 0.51268 0.24552 0.51545 0.23887 0.51545 0.23887 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S S O N N N N N 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 0.264474 0.004445 -0.264009 -0.084318 -0.133625 -0.362484 -0.053384 0.001590 0.098546 0.140965 0.148440 -0.262489 -0.189434 -0.616651 -0.607517 -0.781229 0.486761 -0.318163 -0.318159 -0.322943 -0.322944 0.346925 0.262715 0.254151 0.262730 0.258921 0.258918 0.267585 0.302609 0.302610 0.241806 0.241806 0.245677 0.245677 0.00000 -1.06705532e+00 8.36687010e-02 1.96954334e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7122 0.2127 0.0005 2.7205 -178.3655 -143.8532 -129.8341 -5.0421 -0.0061 0.0039 -27.6813 6.8311 20.8502 -5.0421 -0.0061 0.0039 51.5744 -17.6848 -0.0955 -75.3569 -41.2123 0.0145 -70.9968 -5.6400 -0.0206 -0.0089 -16199.0986 -1688.5051 -370.9067 -593.3961 -0.6485 -174.3785 0.1355 -0.1071 0.1829 -2982.3852 -2101.6764 -354.7566 0.2573 -0.0973 -100.2255 0 -1647.0580773 5.074E-9 2.207E-4 -20.5803473,5.0787525,15.5015948,-3.7486537,-0.0045387,0.0028672 C01 [X(C13H13N5O1S2)] -1.0670553 0.0836687 0.000197 @ 0.000727797 -0.000180618 -0.000000787 -0.000129002 -0.000338203 0.000007958 -0.000366990 0.000787928 -0.000000118 0.000204555 0.000028807 0.000010507 -0.000244560 -0.000210353 0.000007145 0.000148565 0.000153426 -0.000017537 0.000139619 -0.000068093 -0.000011313 0.000120577 0.000083676 0.000000140 -0.000240647 0.000114815 0.000012615 -0.000200411 -0.000046865 -0.000006911 0.000715542 -0.000774031 0.000000921 0.000378681 0.000410289 -0.000025453 -0.000881933 -0.000292562 0.000023563 0.000069124 -0.000178431 0.000006679 -0.000071684 0.000290081 0.000003526 -0.000612335 0.000457710 0.000000767 0.000141943 -0.000129053 -0.000000233 0.000024954 0.000043364 0.000029523 0.000024348 0.000042908 -0.000029613 -0.000104810 -0.000092982 -0.000027651 -0.000104612 -0.000092715 0.000027336 0.000026505 -0.000010993 -0.000003590 -0.000061675 0.000007215 -0.000003235 -0.000054661 0.000063904 -0.000001857 -0.000065335 0.000008670 -0.000001591 0.000005995 -0.000073245 0.000012990 0.000005214 -0.000073321 -0.000014403 0.000090461 -0.000027773 0.000000430 0.000146942 0.000023107 0.000033262 0.000146951 0.000022692 -0.000033153 0.000017303 0.000011943 -0.000003601 0.000017317 0.000011922 0.000003650 -0.000006838 0.000013368 -0.000015249 -0.000006901 0.000013410 0.000015284 306.3019999999998 AuxInfo=1/0/N:14,15,18,19,20,21,16,17,9,10,11,13,12,8,6,7,4,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,19.1,20.1/rA:34SS1O1NNNN2N2C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s4s7s9;s3s5s9;s2s4s5;s1s6s7;s4;s5;s1;s16;s17;s17;s8s18;s8s19;s6;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000264522 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H13N5OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.3019999999998 0 1 AuxInfo=1/0/N:14,15,18,19,20,21,16,17,9,10,11,13,12,8,6,7,4,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,19.1,20.1/rA:34SS1O1NNNN2N2C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s4s7s9;s3s5s9;s2s4s5;s1s6s7;s4;s5;s1;s16;s17;s17;s8s18;s8s19;s6;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26624.inp" -scrdir="/scratch/" chk=000264522-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 000264522 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 32 32 16 14 14 14 14 14 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 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000900 0.000223 0.011897 0.003592 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.532084e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1783.3072821939 252 580 252 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.3019999999998 AuxInfo=1/0/N:14,15,18,19,20,21,16,17,9,10,11,13,12,8,6,7,4,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,19.1,20.1/rA:34SS1O1NNNN2N2C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s4s7s9;s3s5s9;s2s4s5;s1s6s7;s4;s5;s1;s16;s17;s17;s8s18;s8s19;s6;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.930755 0.000000 5.879453 5.130403 0.000000 5.237673 2.722470 4.191614 0.000000 6.314285 2.746918 2.388550 2.409483 0.000000 2.797954 5.896944 3.097091 3.553472 3.750118 0.000000 2.815165 5.210901 4.718565 2.488543 4.128033 2.280773 0.000000 5.310624 12.397515 11.188822 9.726026 11.373985 8.098182 7.326741 0.000000 3.972825 4.533581 2.411096 2.428155 2.376604 1.402097 2.309482 9.155057 0.000000 3.931270 4.005900 3.684178 1.386658 2.745595 2.225669 1.392457 8.706087 1.399657 0.000000 5.326084 4.131237 1.269346 2.922874 1.450675 2.575867 3.678203 10.563683 1.432326 2.502096 0.000000 6.338066 1.718411 3.706421 1.409210 1.415023 4.182897 3.744233 11.058436 2.815185 2.419930 2.559830 0.000000 1.798921 6.175493 4.396461 3.527108 4.533652 1.386865 1.360521 6.916652 2.239814 2.171137 3.649725 4.552525 0.000000 5.755730 3.035789 5.669906 1.478362 3.776509 4.689723 2.970424 9.584680 3.777092 2.481122 4.400987 2.502868 4.275844 0.000000 7.707306 3.020453 2.794632 3.758044 1.482076 5.032456 5.609348 12.830965 3.734797 4.227599 2.484762 2.478432 5.951940 4.981293 0.000000 1.922270 8.055826 7.203870 5.363463 7.056523 4.163668 2.962310 4.370506 4.958225 4.350000 6.390434 6.687931 2.808494 5.367806 8.529775 0.000000 2.795169 9.551233 8.533610 6.867587 8.538882 5.443784 4.466223 2.862859 6.378047 5.849778 7.803960 8.195588 4.163782 6.802110 10.005707 1.507662 0.000000 3.597683 10.352446 9.281914 7.697158 9.343644 6.225356 5.339474 2.449581 7.186692 6.692889 8.591154 9.012338 5.006501 7.608323 10.796952 2.549193 1.417878 0.000000 3.597642 10.352003 9.281336 7.696816 9.343102 6.225044 5.339293 2.449582 7.186291 6.692577 8.590635 9.011915 5.006260 7.608110 10.796307 2.549186 1.417877 2.425523 0.000000 4.787439 11.742987 10.578811 9.085925 10.727031 7.510492 6.712910 1.367003 8.534953 8.075724 9.936457 10.407919 6.326840 8.960145 12.178650 3.835506 2.442293 1.413081 2.765081 0.000000 4.787412 11.742612 10.578326 9.085646 10.726579 7.510246 6.712772 1.367003 8.534629 8.075476 9.936028 10.407568 6.326657 8.959971 12.178102 3.835502 2.442293 2.765081 1.413082 2.328929 0.000000 3.064943 6.676892 3.023986 4.493770 4.293151 1.020097 3.265010 8.323666 2.155448 3.212609 2.930946 4.960804 2.170923 5.689886 5.402788 4.730988 5.848621 6.564979 6.564659 7.767015 7.766758 0.000000 6.460902 2.926167 6.136876 2.123302 4.118633 5.374261 3.726872 10.153603 4.411582 3.204651 4.893934 2.797678 5.003043 1.102360 5.170165 6.018587 7.416308 8.068495 8.331930 9.424126 9.641708 6.353375 0.000000 5.039736 4.126060 6.083566 2.091346 4.500291 4.510681 2.428908 8.535141 3.905365 2.506363 4.832414 3.387842 3.789342 1.099973 5.829144 4.401445 5.790123 6.598040 6.597775 7.926933 7.926721 5.530641 1.813556 0.000000 6.461529 2.925312 6.136855 2.123265 4.118324 5.374715 3.727427 10.154034 4.411838 3.204980 4.893925 2.797309 5.003578 1.102347 5.169631 6.019141 7.416807 8.332530 8.068837 9.642257 9.424458 6.353831 1.782166 1.813611 0.000000 8.284190 2.898006 3.554684 4.084691 2.126577 5.677728 6.086532 13.329135 4.367096 4.713913 3.217610 2.763141 6.522922 5.157163 1.102292 9.012718 10.495881 11.190519 11.381559 12.590839 12.754203 6.085755 5.108783 6.068782 5.410372 0.000000 8.284099 2.897690 3.554977 4.084479 2.126566 5.677813 6.086387 13.328699 4.367148 4.713810 3.217765 2.762999 6.522846 5.156870 1.102288 9.012432 10.495530 11.381809 11.189509 12.754320 12.589881 6.085930 5.410734 6.068370 5.107929 1.783661 0.000000 7.769731 4.112715 2.223160 4.499307 2.089944 4.992206 5.999161 13.015202 3.868270 4.679349 2.451849 3.372609 6.099792 5.839172 1.099662 8.814748 10.246087 11.018655 11.017921 12.373667 12.373041 5.153905 6.089861 6.590235 6.089369 1.814251 1.814270 0.000000 2.464589 7.626704 7.155054 4.996521 6.807717 4.243395 2.769873 4.906459 4.856998 4.108197 6.263543 6.338164 2.903269 4.892412 8.278184 1.099772 2.187612 3.438214 2.732638 4.599876 4.120467 4.912007 5.667550 3.917493 5.378475 8.820021 8.636302 8.632280 0.000000 2.464603 7.627139 7.155582 4.996899 6.808247 4.243705 2.770111 4.906466 4.857413 4.108554 6.264046 6.338594 2.903548 4.892653 8.278787 1.099772 2.187614 2.732645 3.438215 4.120476 4.599881 4.912292 5.378070 3.917822 5.668222 8.637193 8.820298 8.632951 1.795073 0.000000 3.678278 10.009155 8.998850 7.413790 9.021926 6.044718 5.166655 3.426463 6.938154 6.447203 8.302803 8.692232 4.881621 7.344134 10.450514 2.780093 2.190100 1.095491 3.430932 2.178872 3.859752 6.406078 7.679738 6.380814 8.170259 10.752027 11.107302 10.680282 3.787346 2.553529 0.000000 3.678201 10.008331 8.997774 7.413150 9.020915 6.044135 5.166316 3.426465 6.937402 6.446618 8.301834 8.691442 4.881171 7.343738 10.449313 2.780079 2.190099 3.430931 1.095490 3.859752 2.178873 6.405485 8.169554 6.380323 7.679966 11.106502 10.750486 10.678918 2.553521 3.787343 4.358313 0.000000 5.597813 12.450059 11.267084 9.826126 11.442964 8.248786 7.498799 2.090360 9.271722 8.832257 10.649749 11.131724 7.108773 9.690081 12.878730 4.731190 3.442918 2.186228 3.860321 1.095705 3.304532 8.472648 10.064691 8.669066 10.428051 13.230332 13.508295 13.062646 5.567218 4.847945 2.521592 4.954499 0.000000 5.597771 12.449425 11.266269 9.825664 11.442204 8.248383 7.498578 2.090360 9.271189 8.831850 10.649031 11.131135 7.108482 9.689793 12.877802 4.731183 3.442917 3.860320 2.186228 3.304531 1.095704 8.472226 10.427449 8.668718 10.064931 13.507820 13.228982 13.061584 4.847934 5.567221 4.954498 2.521595 4.173317 0.000000 C13H13N5OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.3019999999998 AuxInfo=1/0/N:14,15,18,19,20,21,16,17,9,10,11,13,12,8,6,7,4,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,19.1,20.1/rA:34SS1O1NNNN2N2C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s4s7s9;s3s5s9;s2s4s5;s1s6s7;s4;s5;s1;s16;s17;s17;s8s18;s8s19;s6;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7284022 0.0947154 0.0864259 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= 12880 NPrTT= 64739 LenC2= 10197 LenP2D= 31537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.43D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 232 232 232 232 232 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1646.73658969450 -1645.79101762828 0.945572066217 -1646.53346716419 -0.742449535904 -1646.99771995800 -0.464252793811 -1647.00267191950 -0.004951961499 -1647.05499281920 -0.052320899700 -1647.05625766466 -0.001264845459 -1647.05782193409 -0.001564269435 -1647.05807990539 -0.000257971302 -1647.05812132453 -0.000041419135 -1647.05812571147 -0.000004386938 -1647.05807135174 0.000054359726 -1647.05807067114 0.000000680603 -1647.05807183828 -0.000001167149 -1647.05807195671 -0.000000118424 -1647.05807200636 -0.000000049649 -1647.05807201373 -0.000000007373 -1647.05807201410 -0.000000000367 -1647.05807201413 -0.000000000028 -1647.05807201417 -0.000000000049 -1647.05807201 20 1.641036186900e+03 -7.439608143707e+03 2.368206602599e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428959. IVT= 212566 IEndB= 212566 NGot= 939524096 MDV= 431192150 LenX= 431192150 LenY= 431128205 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516226779. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 7.45D+02 1.21D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 2.28D+02 2.89D+00. 102 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.70D+00 1.52D-01. 102 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 2.14D-03 8.37D-03. 88 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 7.16D-07 9.68D-05. 25 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 5.77D-11 9.20D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.30D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 523 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.979 -10.780 193.420 0.014 0.005 131.884 598.788 -28.647 437.759 0.038 0.012 248.890 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2622.300S 2018-02-26T18:56:13.000+01:00 -88.13448 -88.03969 -18.75677 -14.09316 -14.08666 -14.07498 -14.03163 -14.01598 -10.03015 -10.02600 -10.02426 -10.00343 -9.97176 -9.96590 -9.95973 -9.95412 -9.95411 -9.94097 -9.93756 -9.93754 -9.92636 -7.73552 -7.64168 -5.75909 -5.75361 -5.74453 -5.66574 -5.65792 -5.65213 -0.99166 -0.96671 -0.93787 -0.88146 -0.87465 -0.84306 -0.79160 -0.76377 -0.72873 -0.71151 -0.70314 -0.66930 -0.66182 -0.63748 -0.60379 -0.59216 -0.59016 -0.57985 -0.56108 -0.53589 -0.51013 -0.48679 -0.47450 -0.46671 -0.46011 -0.44564 -0.44077 -0.42660 -0.42104 -0.41505 -0.41186 -0.40465 -0.39514 -0.37791 -0.37720 -0.37490 -0.36882 -0.35818 -0.35630 -0.33845 -0.33787 -0.33703 -0.33287 -0.29687 -0.28523 -0.27623 -0.26832 -0.25981 -0.24083 -0.23361 -0.22210 -0.21776 -0.19451 -0.18438 -0.09404 -0.08375 -0.06866 -0.06442 -0.04087 -0.02648 0.00404 0.03919 0.05107 0.06248 0.06269 0.06679 0.08041 0.08604 0.09324 0.10119 0.11390 0.11965 0.12057 0.12810 0.13236 0.13560 0.13979 0.14336 0.14975 0.15839 0.16032 0.17206 0.17848 0.18352 0.18694 0.20218 0.20281 0.20852 0.21506 0.22983 0.23180 0.24710 0.25170 0.25272 0.25965 0.26331 0.26589 0.27239 0.27919 0.28147 0.28689 0.29232 0.29460 0.29529 0.30558 0.31226 0.31466 0.32534 0.32865 0.33483 0.34616 0.35107 0.35456 0.36649 0.36812 0.36986 0.37864 0.38309 0.39903 0.40049 0.41481 0.41508 0.42058 0.43031 0.43915 0.44587 0.45949 0.47026 0.48784 0.50342 0.50984 0.52268 0.52967 0.55559 0.56143 0.57037 0.57185 0.58731 0.59058 0.60126 0.60766 0.60815 0.61477 0.62330 0.64888 0.65456 0.65651 0.66707 0.69485 0.69904 0.71222 0.74034 0.75682 0.76524 0.80036 0.80370 0.81682 0.82587 0.83713 0.84159 0.85387 0.87191 0.90346 0.90698 0.91345 0.92016 0.93014 0.97213 0.98467 0.98807 1.01137 1.02171 1.02493 1.05502 1.08507 1.08989 1.09246 1.09987 1.11707 1.13726 1.13826 1.16557 1.18173 1.20817 1.23223 1.27510 1.31060 1.31811 1.38567 1.40714 1.41500 1.46844 1.51362 1.69814 5.09366 5.10572 5.14140 5.19742 5.19921 5.22962 7.40070 7.48623 22.31755 22.34385 22.38553 22.44940 22.48472 22.51603 22.54938 22.55343 22.57587 22.60547 22.63382 22.68076 22.69822 31.44082 31.46158 31.47372 31.49018 31.54113 41.55008 191.64808 191.74974 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S S O N N N N N 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 0.264496 0.004453 -0.264007 -0.084258 -0.133671 -0.362482 -0.053338 0.001577 0.098532 0.140903 0.148415 -0.262469 -0.189377 -0.616692 -0.607502 -0.781315 0.486703 -0.318119 -0.318115 -0.322946 -0.322946 0.346923 0.262721 0.254168 0.262735 0.258922 0.258919 0.267585 0.302619 0.302620 0.241792 0.241792 0.245680 0.245681 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S O N N N N N C C C C C C C C C C C C C 0.264496 0.004453 -0.264007 -0.084258 -0.133671 -0.015559 -0.053338 0.001577 0.098532 0.140903 0.148415 -0.262469 -0.189377 0.162932 0.177924 -0.176076 0.486703 -0.076327 -0.076323 -0.077266 -0.077266 0.00000 -1.06306848e+00 -1.24767506e-01 -2.49506459e-04 3.66979418e+02 -1.07801583e+01 1.93420332e+02 1.42215840e-02 5.01635918e-03 1.31883682e+02 -3.6247 -0.0023 -0.0014 -0.0013 4.6695 7.5914 13.6606 22.2399 37.6786 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9117 22.1889 37.5598 37.7365 64.5668 91.8495 96.6991 117.6229 159.9861 174.3388 186.7283 190.9978 213.8020 233.8030 282.5667 316.4267 316.5595 323.5573 341.6454 356.6283 365.1009 376.0897 387.8982 427.7041 475.1713 491.2197 550.7352 570.0986 615.3986 627.5533 631.5605 638.4546 661.8930 662.1808 677.5593 720.5186 737.9163 753.2554 809.2909 842.5443 855.2353 883.3568 892.9586 925.7703 947.7165 960.4140 968.2097 977.2254 1046.5348 1062.2453 1077.5046 1096.2097 1116.2350 1121.4408 1127.5973 1128.6621 1166.9187 1193.1674 1216.7602 1228.0637 1242.5448 1254.7444 1269.1409 1295.3387 1306.9973 1329.9716 1334.6954 1374.5222 1391.5062 1404.1977 1429.4266 1441.2615 1449.1808 1458.6801 1466.8579 1467.5509 1471.3636 1474.6537 1507.5344 1559.4865 1583.4696 1586.8239 1659.4320 3009.3930 3009.8958 3056.9265 3100.7313 3102.1051 3132.5273 3133.5137 3135.7919 3136.3718 3136.9590 3153.0454 3159.2913 3586.2694 5.8525 3.9324 4.3399 8.1996 8.1331 4.6425 7.3876 6.3870 8.0964 1.2933 1.2207 2.1733 4.1780 7.7684 9.9183 3.5426 4.9857 2.6357 7.8134 6.3504 2.4672 7.0241 4.2737 7.3667 8.3985 4.7288 6.5511 7.9382 9.0065 9.6572 6.1279 1.3878 4.7510 6.8645 4.5225 4.8680 11.6696 2.9587 3.1578 1.8591 4.9327 1.2757 1.4798 8.4472 8.1976 6.7190 1.3878 1.4988 3.2334 2.2117 1.5285 3.5231 2.4066 1.0762 1.3031 1.3104 1.9243 2.4961 1.4283 1.7020 7.3582 1.5853 4.8559 7.0636 8.2731 10.6764 1.3093 5.7687 3.4475 1.9782 1.2438 1.2068 1.1176 1.0426 2.0205 1.0431 1.1168 1.1614 3.5093 6.9879 7.9723 5.6898 10.9785 1.0326 1.0325 1.0578 1.1018 1.1017 1.0876 1.0894 1.1031 1.1026 1.1084 1.0965 1.0997 1.0822 0.0004 0.0011 0.0036 0.0069 0.0200 0.0231 0.0407 0.0521 0.1221 0.0232 0.0251 0.0467 0.1125 0.2502 0.4666 0.2090 0.2944 0.1626 0.5373 0.4759 0.1938 0.5854 0.3789 0.7940 1.1173 0.6723 1.1707 1.5201 2.0096 2.2408 1.4401 0.3333 1.2263 1.7734 1.2233 1.4890 3.7439 0.9891 1.2186 0.7776 2.1257 0.5865 0.6952 4.2655 4.3380 3.6515 0.7665 0.8433 2.0865 1.4704 1.0456 2.4943 1.7667 0.7974 0.9762 0.9835 1.5439 2.0937 1.2459 1.5123 6.6934 1.4705 4.6083 6.9830 8.3266 11.1266 1.3742 6.4215 3.9330 2.2982 1.4974 1.4769 1.3828 1.3070 2.5614 1.3237 1.4246 1.4881 4.6990 10.0129 11.7775 8.4413 17.8120 5.5099 5.5113 5.8240 6.2412 6.2463 6.2879 6.3025 6.3908 6.3902 6.4261 6.4229 6.4668 8.2004 1.2333 0.4931 1.4858 1.1312 0.7294 2.0337 0.2909 0.2367 4.3700 5.3592 2.9109 11.4344 0.1293 2.2515 2.8190 5.1024 0.0229 0.1327 9.2236 0.2170 0.0006 20.0495 0.7995 28.0166 4.4585 15.8291 26.0011 12.6634 2.2760 0.4538 5.6538 92.9162 32.9520 0.3786 19.2328 0.4997 6.1661 6.2915 4.6356 35.5335 0.3223 0.1926 1.4712 17.0371 15.6340 1.1059 0.1676 0.0002 53.6153 6.9357 0.8223 107.9758 132.5345 0.0074 0.8479 0.0000 28.4301 15.9114 0.0189 0.3630 22.4849 45.3266 133.5270 114.0532 0.0539 41.8361 1.4790 6.3617 674.0041 21.6279 127.9708 17.7146 21.4961 17.0881 4.8362 18.6249 36.0894 23.2072 92.6794 11.9103 136.1115 28.6433 525.3468 18.3149 17.1116 4.0655 5.2455 16.1601 6.9064 12.6487 2.1488 1.9491 0.2731 40.4606 0.6880 99.3960 16 16 8 7 7 7 7 7 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 0.00 0.00 0.18 0.00 0.00 -0.07 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.13 0.00 0.00 -0.23 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 0.12 0.00 0.00 0.09 0.00 0.00 -0.16 0.00 0.00 0.23 0.00 0.00 0.07 0.13 0.00 -0.01 -0.13 0.00 -0.01 0.12 0.00 -0.16 -0.12 0.00 -0.16 0.00 0.00 0.03 -0.04 -0.02 0.08 0.00 0.00 0.13 0.04 0.02 0.08 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