Gaussian 09 GINC-KIMIK2075 CBGUSER 000234433 EM64L-G09RevD.01 15-Dec-2017 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 148.142 0 1 AuxInfo=1/0/N:9,5,6,7,8,10,4,3,2,1/CRV:5.3,6.3,7.2,9.1/rA:22SO1NN2CCCC3CC3HHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s8;s1s3s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9436.inp" -scrdir="/scratch/" chk=000234433.chk nprocshared=4 mem=3GB #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 000234433 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 9 9 9 7 10 8 10 20 21 10 22 6 7 11 12 8 13 14 15 16 9 17 18 19 1.8259 1.8187 1.2087 1.4007 1.0164 1.0118 1.2826 1.0107 1.5341 1.5227 1.1136 1.1114 1.5174 1.1079 1.1099 1.1055 1.1058 1.5033 1.0985 1.0957 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 10 20 10 6 6 6 7 7 11 5 5 5 8 8 13 1 1 1 5 5 15 2 2 6 8 8 8 17 17 18 1 1 3 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 20 21 21 22 7 11 12 11 12 12 8 13 14 13 14 14 5 15 16 15 16 16 6 9 9 17 18 19 18 19 19 3 4 4 101.9735 116.19 117.7548 113.2713 121.9023 110.8726 109.2521 109.3101 111.1262 111.2071 104.8873 111.5858 110.4455 110.3555 110.1477 108.6466 105.4675 105.9856 109.7034 110.538 111.5542 111.4689 107.6108 122.8499 122.0714 115.0783 111.2435 112.9015 110.9013 107.4388 106.6053 107.45 108.9517 128.1534 122.7299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 20 20 21 21 22 22 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 13 13 14 14 2 2 2 6 6 6 1 1 1 1 1 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 15 16 3 4 1 4 1 4 1 3 8 13 14 8 13 14 8 13 14 1 15 16 1 15 16 1 15 16 2 9 2 9 2 9 17 18 19 17 18 19 -162.5758 76.8591 -41.653 153.0076 -31.6154 -176.6891 7.6317 -37.5454 146.7754 -5.9276 168.8733 -175.146 61.9783 -54.2465 -52.3423 -175.218 68.5572 61.9088 -60.9669 -177.1916 -177.5022 -58.1459 62.1788 60.786 -179.8576 -59.5329 -55.6607 63.6956 -175.9797 11.8374 -168.4096 134.883 -45.364 -110.0538 69.6992 -106.165 132.9527 12.3029 74.0798 -46.8024 -167.4522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 132 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 22 22 22 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= 3916 NPrTT= 19160 LenC2= 3541 LenP2D= 11773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.33D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00174 0.00294 0.00386 0.00490 0.00611 0.00785 0.01617 0.02630 0.02703 0.03701 0.03979 0.04884 0.04998 0.05187 0.05258 0.05656 0.07060 0.07328 0.08102 0.09592 0.10915 0.12043 0.13129 0.13628 0.15333 0.15958 0.16009 0.16059 0.16119 0.16281 0.21417 0.21949 0.22453 0.22575 0.23592 0.24734 0.24991 0.25028 0.25193 0.29165 0.29988 0.30884 0.32100 0.32220 0.32563 0.32625 0.32825 0.33094 0.33141 0.33557 0.33947 0.34422 0.34668 0.44988 0.45519 0.46956 0.48849 0.71304 0.94475 RFO step: Lambda=-4.37940178D-09. 1 2 0.00041434 0.00000025 0.00000009 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.57712 3.57483 2.37867 2.61376 1.92461 1.92050 2.46063 1.94889 2.91420 2.90566 2.08683 2.08972 2.89900 2.09745 2.10089 2.08878 2.08693 2.88267 2.09381 2.08782 2.08106 1.72858 2.05407 2.12237 2.09683 2.03198 1.93862 1.90840 1.90788 1.92672 1.92562 1.85463 1.98294 1.94368 1.92852 1.89285 1.87081 1.83794 1.90804 1.88650 1.87750 1.93526 1.94568 1.90902 2.12769 2.12464 2.03082 1.90605 1.95004 1.92485 1.87018 1.88871 1.92216 1.91780 2.24274 2.12259 -2.98673 1.18827 -0.87135 2.83947 -0.31393 3.05186 -0.07889 -0.24037 2.91207 -0.09269 3.03587 -3.09275 1.04688 -0.98938 -0.96211 -3.10566 1.14127 1.06152 -1.08203 -3.11829 -3.11277 -1.03456 1.09692 1.05046 3.12867 -1.02304 -0.99422 1.08399 -3.06772 0.16287 -2.97036 2.33412 -0.79911 -1.97272 1.17723 -1.73946 2.47790 0.33391 1.39379 -0.67204 -2.81603 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00003 -0.00003 0.00003 0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00004 0.00002 0.00004 -0.00006 0.00002 -0.00006 0.00003 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00026 0.00023 0.00027 -0.00056 -0.00056 -0.00005 -0.00004 -0.00041 -0.00041 -0.00007 -0.00008 0.00014 0.00010 0.00008 0.00014 0.00011 0.00008 0.00014 0.00011 0.00008 0.00011 0.00015 0.00011 0.00010 0.00015 0.00011 0.00010 0.00015 0.00011 0.00024 0.00020 0.00027 0.00023 0.00030 0.00026 -0.00043 -0.00041 -0.00036 -0.00039 -0.00037 -0.00033 -0.00002 0.00010 -0.00003 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00002 0.00023 0.00023 0.00024 0.00009 0.00009 -0.00006 -0.00006 0.00010 0.00010 -0.00006 -0.00006 0.00011 0.00008 0.00006 0.00013 0.00009 0.00007 0.00011 0.00008 0.00006 0.00010 0.00009 0.00009 0.00011 0.00010 0.00010 0.00009 0.00008 0.00007 0.00034 0.00035 0.00036 0.00037 0.00038 0.00039 0.00005 0.00007 0.00004 0.00004 0.00006 0.00003 -0.00003 0.00005 -0.00005 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00007 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00005 -0.00006 0.00005 0.00004 0.00002 -0.00002 -0.00001 0.00001 -0.00004 0.00001 0.00006 -0.00007 -0.00001 -0.00004 0.00003 0.00000 0.00003 0.00000 0.00001 -0.00005 0.00004 0.00049 0.00047 0.00051 -0.00047 -0.00047 -0.00010 -0.00010 -0.00031 -0.00031 -0.00013 -0.00014 0.00025 0.00018 0.00014 0.00027 0.00020 0.00016 0.00026 0.00018 0.00014 0.00021 0.00025 0.00020 0.00021 0.00025 0.00020 0.00018 0.00023 0.00018 0.00058 0.00055 0.00063 0.00060 0.00068 0.00065 -0.00037 -0.00034 -0.00033 -0.00035 -0.00031 -0.00030 3.57709 3.57488 2.37862 2.61373 1.92461 1.92050 2.46061 1.94889 2.91420 2.90566 2.08683 2.08973 2.89904 2.09743 2.10089 2.08879 2.08693 2.88268 2.09381 2.08782 2.08106 1.72856 2.05409 2.12230 2.09686 2.03197 1.93863 1.90839 1.90786 1.92674 1.92562 1.85463 1.98293 1.94370 1.92848 1.89290 1.87075 1.83798 1.90808 1.88652 1.87748 1.93525 1.94569 1.90898 2.12771 2.12469 2.03075 1.90604 1.95000 1.92488 1.87018 1.88873 1.92215 1.91780 2.24269 2.12263 -2.98625 1.18874 -0.87084 2.83900 -0.31440 3.05175 -0.07899 -0.24068 2.91176 -0.09282 3.03573 -3.09250 1.04706 -0.98924 -0.96184 -3.10546 1.14142 1.06178 -1.08185 -3.11814 -3.11257 -1.03431 1.09712 1.05067 3.12892 -1.02283 -0.99403 1.08422 -3.06753 0.16345 -2.96981 2.33475 -0.79850 -1.97204 1.17788 -1.73983 2.47756 0.33358 1.39344 -0.67235 -2.81633 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.002218 0.000414 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.719256e-09 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 1 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 9 9 9 7 10 8 10 20 21 10 22 6 7 11 12 8 13 14 15 16 9 17 18 19 1.8929 1.8917 1.2587 1.3831 1.0185 1.0163 1.3021 1.0313 1.5421 1.5376 1.1043 1.1058 1.5341 1.1099 1.1117 1.1053 1.1044 1.5254 1.108 1.1048 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 10 10 20 10 6 6 6 7 7 11 5 5 5 8 8 13 1 1 1 5 5 15 2 2 6 8 8 8 17 17 18 1 1 3 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 20 21 21 22 7 11 12 11 12 12 8 13 14 13 14 14 5 15 16 15 16 16 6 9 9 17 18 19 18 19 19 3 4 4 99.0402 117.6898 121.6031 120.1397 116.4241 111.075 109.3435 109.3136 110.3927 110.3299 106.2624 113.6141 111.3645 110.496 108.4524 107.1893 105.3061 109.3227 108.0884 107.5729 110.8823 111.4793 109.3787 121.9079 121.7327 116.3576 109.2087 111.7293 110.2858 107.1533 108.2149 110.1315 109.8817 128.4996 121.6153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 20 20 21 21 22 22 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 13 13 14 14 2 2 2 6 6 1 1 1 1 1 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 7 7 7 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 5 15 16 3 4 1 4 1 4 1 3 8 13 14 8 13 14 8 13 14 1 15 16 1 15 16 1 15 16 2 9 2 9 2 9 17 18 19 17 18 -171.1272 68.0828 -49.9248 162.6896 -17.9867 174.8585 -4.52 -13.7719 166.8496 -5.3109 173.9423 -177.2015 59.9819 -56.687 -55.1248 -177.9413 65.3897 60.8208 -61.9957 -178.6647 -178.3487 -59.2759 62.8488 60.1868 179.2596 -58.6158 -56.9646 62.1082 -175.7672 9.332 -170.189 133.7355 -45.7855 -113.0288 67.4502 -99.6636 141.973 19.1316 79.8583 -38.5051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.142 AuxInfo=1/0/N:9,5,6,7,8,10,4,3,2,1/CRV:5.3,6.3,7.2,9.1/rA:22SO1NN2CCCC3CC3HHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s8;s1s3s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.254357 0.000000 2.631448 7.637356 0.000000 2.799053 7.407420 2.355783 0.000000 2.680279 2.779249 5.139431 4.666294 0.000000 4.096197 2.398617 6.447495 5.587628 1.534083 0.000000 1.825873 4.276470 4.024658 3.174659 1.522732 2.517283 0.000000 5.197368 1.208720 7.609713 7.008583 2.523640 1.517415 3.867627 0.000000 6.554927 2.377053 8.954517 8.112573 3.884162 2.548731 5.062714 1.503260 0.000000 1.818713 6.816284 1.400738 1.282559 4.141942 5.330535 2.831848 6.615725 7.875053 0.000000 2.875805 2.566547 5.094571 5.042119 1.113628 2.172597 2.186609 2.707930 4.178326 4.333086 0.000000 2.827730 2.832631 5.442859 5.140098 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AuxInfo=1/0/N:9,5,6,7,8,10,4,3,2,1/CRV:5.3,6.3,7.2,9.1/rA:22SO1NN2CCCC3CC3HHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s8;s1s3s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.459285 0.000000 2.696538 8.054541 0.000000 2.888050 7.500512 2.344520 0.000000 2.805989 2.845147 5.364171 4.678204 0.000000 4.217873 2.445226 6.623269 5.517250 1.542127 0.000000 1.892928 4.362618 4.111259 3.147646 1.537610 2.539235 0.000000 5.377470 1.258740 7.909824 7.000111 2.574274 1.534082 3.924874 0.000000 6.749428 2.435409 9.216235 8.056733 3.959135 2.599675 5.136344 1.525442 0.000000 1.891718 7.066838 1.383141 1.302107 4.270436 5.410012 2.878730 6.778263 8.009060 0.000000 2.986621 2.679450 5.439325 5.110356 1.104305 2.173891 2.183363 2.783735 4.266143 4.530071 0.000000 2.956282 2.866842 5.642353 5.149515 1.105832 2.174639 2.183709 2.827885 4.199889 4.625048 1.768135 0.000000 4.552990 3.211219 6.879831 5.511072 2.203903 1.109924 2.808919 2.159448 2.745333 5.580037 3.106978 2.547717 0.000000 4.543599 3.090024 6.674467 5.422406 2.194248 1.111741 2.770122 2.144161 2.886854 5.457932 2.558007 3.102145 1.766172 0.000000 2.470669 4.864894 4.426935 3.039225 2.190350 2.792774 1.105335 4.244106 5.256514 3.089778 3.105069 2.550056 2.606292 3.108065 0.000000 2.462739 4.770665 4.114403 2.952503 2.197134 2.830141 1.104357 4.244410 5.350860 2.904249 2.536437 3.109324 3.207475 2.606154 1.803175 0.000000 7.021960 3.021556 9.524682 8.283074 4.317644 3.014665 5.427772 2.160279 1.107997 8.279206 4.825395 4.344738 2.776734 3.514190 5.346752 5.790892 0.000000 6.955065 3.266859 9.249006 7.891809 4.260157 2.752455 5.198380 2.189867 1.104825 7.998368 4.602258 4.718629 2.806969 2.637336 5.270619 5.213811 1.780552 0.000000 7.543303 2.593228 10.043016 9.012675 4.738958 3.513773 6.027728 2.169003 1.101251 8.890503 4.850125 4.933301 3.807192 3.746596 6.250187 6.220068 1.789756 1.808563 0.000000 3.663660 8.993338 1.018461 2.548632 6.262850 7.441974 4.923407 8.784094 10.040068 2.063860 6.374336 6.579263 7.638638 7.419252 5.130429 4.818653 10.339173 10.003188 10.895928 0.000000 2.733407 7.957387 1.016287 3.255630 5.436662 6.812361 4.395347 7.971880 9.361011 2.102177 5.344374 5.643445 7.188420 6.922837 4.879879 4.472589 9.713182 9.481964 10.112323 1.763383 0.000000 2.992933 6.951282 3.253400 1.031311 4.173750 4.805414 2.655565 6.324088 7.271552 1.988536 4.774427 4.672121 4.667232 4.714869 2.294025 2.498479 7.440569 7.066916 8.269574 3.563766 4.081901 0.000000 3.6669844 0.3370682 0.3134305 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= 128 128 128 128 128 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3916 NPrTT= 19160 LenC2= 3520 LenP2D= 11630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.34D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -817.674800564891 -817.547325602818 0.127474962072 -817.880863136432 -0.333537533613 -817.867758328188 0.013104808243 -817.952024124240 -0.084265796052 -817.979168436195 -0.027144311954 -817.979905284595 -0.000736848400 -817.980097430830 -0.000192146235 -817.980103694092 -0.000006263263 -817.980010704437 0.000092989655 -817.980010527914 0.000000176524 -817.980010744683 -0.000000216770 -817.980010845448 -0.000000100764 -817.980010857843 -0.000000012396 -817.980010858215 -0.000000000372 -817.980010858230 -0.000000000015 -817.980010858239 -0.000000000009 -817.980010858 17 8.154015410711e+02 -3.093435967498e+03 8.761960674813e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 402653184 MDV= 364049704 LenX= 364049704 LenY= 364031839 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.51225010e-01 -9.67964294e-01 3.73899232e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001382202 0.026580275 -0.008621989 0.002057690 0.075631917 0.008134402 0.000831838 -0.008537105 0.007708475 -0.023577590 -0.010569289 0.012313577 0.007496651 0.005021910 0.002927089 -0.009155048 -0.000869568 -0.002755589 0.006075357 -0.014172861 0.001583274 0.000028399 -0.067275163 -0.006090113 0.018827563 -0.001572538 0.002613691 -0.009301436 0.009159549 -0.002219112 -0.001553426 -0.004822449 -0.002992428 -0.001237340 -0.002586674 0.001483328 0.002291308 -0.000689766 0.000015885 0.001173241 0.000040376 0.000914407 0.001439427 0.000266311 -0.000507227 -0.000924656 0.002070075 0.000280629 -0.001797636 -0.002616966 -0.005570685 -0.003693153 -0.005984987 0.002246762 -0.000211524 0.002652804 0.000397353 -0.006371557 -0.006161048 -0.003871501 0.005705954 0.009664957 -0.001042547 0.013278140 -0.005229760 -0.006947682 0.075631917 0.014400217 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -817.992676657129 -817.992694521084 -0.000017863955 -817.992694049757 0.000000471327 -817.992694685789 -0.000000636032 -817.992694698207 -0.000000012418 -817.992694699609 -0.000000001402 -817.992694699730 -0.000000000121 -817.992694699760 -0.000000000030 -817.992694699772 -0.000000000011 -817.992694700 9 8.148476093611e+02 -3.071415764470e+03 8.655606793129e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 402653184 MDV= 364049704 LenX= 364049704 LenY= 364031839 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= 8778 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 O O O O O O O O O O O O O O O O O O O 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 -88.086067 -18.763701 -14.016165 -13.971553 -10.000557 -9.996923 -9.937271 -9.921461 -9.911459 -9.908617 -7.687248 -5.710342 -5.705844 -5.696519 -0.959576 -0.870142 -0.783464 -0.748659 -0.706746 -0.673571 -0.618606 -0.558339 -0.532947 -0.495173 -0.478508 -0.445222 -0.427396 -0.421787 -0.408930 -0.405286 -0.380393 -0.370024 -0.358693 -0.338016 -0.334621 -0.323436 -0.314810 -0.305650 -0.298384 -0.212510 -0.208252 -0.207148 -0.199485 -0.070703 -0.015239 0.000661 0.016909 0.059937 0.070960 0.086810 0.095975 0.112338 0.126938 0.130776 0.136445 0.147960 0.148349 0.166901 0.170959 0.178279 0.194483 0.215141 0.224312 0.227314 0.245933 0.250111 0.254890 0.271423 0.280931 0.289487 0.319925 0.326762 0.340140 0.352323 0.372852 0.383485 0.401285 0.415036 0.425995 0.438984 0.445427 0.465837 0.489736 0.499520 0.502869 0.530457 0.544401 0.552954 0.587831 0.626383 0.632706 0.655722 0.692694 0.741475 0.757796 0.791655 0.826523 0.843701 0.857550 0.878288 0.900169 0.924200 0.937518 0.961591 0.983967 1.024267 1.045614 1.059007 1.076045 1.100964 1.128626 1.137119 1.216151 1.259665 1.270987 1.396783 1.421765 1.615672 5.132929 5.143531 5.257435 7.398509 22.381694 22.414011 22.518801 22.605113 22.610432 22.659002 31.434466 31.518814 41.513350 191.645448 121.096144 29.117231 22.046797 22.047801 15.957688 15.960676 15.957506 15.956099 15.957773 15.954834 18.392455 17.452586 17.460037 17.472827 2.641035 1.918175 2.011280 1.497560 1.682477 1.648078 1.724698 1.497591 1.591928 1.429129 1.695299 0.888884 1.596856 1.271075 1.240904 1.244002 1.599854 1.066760 1.504235 1.329355 1.649594 1.550476 1.624697 1.269163 1.691303 1.819970 2.259392 1.855353 1.794228 2.021600 1.869102 1.954859 2.375534 1.313004 1.053859 1.145934 1.395926 1.238378 1.290169 1.051455 1.225433 1.207336 1.104207 1.290150 1.362799 1.268451 1.660977 1.411644 1.539928 1.358461 1.596017 1.228162 1.255774 1.241740 1.119904 1.340864 1.681678 1.524629 1.658129 2.049129 1.689688 1.577231 1.552454 2.155962 1.871341 1.888126 2.338492 2.549295 2.734019 2.639505 2.546290 2.965500 2.481443 2.256954 2.347205 2.514198 2.307084 2.414456 2.330179 2.560480 2.651490 2.461473 2.912744 2.850442 2.697766 2.755124 3.080312 3.123485 3.052027 3.144501 2.946426 2.587663 2.701180 2.595421 2.636783 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 0.74106 1.22732 0.97804 1.00808 1.07937 0.84563 1.78877 1.79595 1.81017 0.21227 0.21166 0.20957 0.57645 0.66272 0.84340 0.34758 0.58332 0.93688 1.13256 0.85914 0.97873 0.86833 1.35088 1.06953 0.94203 0.44173 0.21418 0.35006 1.15908 0.83140 0.82172 0.71360 0.96796 0.98500 1.19743 0.19424 0.19596 0.52366 1.15972 0.83055 0.88105 0.73885 1.04653 0.93691 0.96187 0.25316 0.14019 0.35483 1.17426 0.81426 0.72237 0.62266 0.82862 0.89152 0.94721 0.02161 0.11163 0.20416 1.17428 0.81417 0.72700 0.63917 0.86239 0.89770 0.91596 0.07376 0.16240 0.20930 1.17436 0.81419 0.71716 0.78972 0.82910 0.85549 0.94722 0.10370 0.16756 0.28955 1.17472 0.81392 0.79653 0.34878 0.92696 0.85910 0.63658 0.05515 -0.00060 0.16576 1.17421 0.81428 0.72777 0.71425 0.89914 0.91402 0.92215 0.18047 0.19912 0.22069 1.17465 0.81436 0.78046 0.39299 0.82967 0.87910 0.77278 0.16505 0.06213 0.22581 0.50881 0.24541 0.50979 0.26025 0.50753 0.26565 0.50550 0.26096 0.51141 0.23784 0.50882 0.21929 0.50160 0.25631 0.50667 0.26199 0.50495 0.23631 0.48675 0.18194 0.49069 0.18181 0.50191 0.24623 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 S O N N C C C C C C H H H H H H H H H H H H 0.141755 -0.207176 -0.590038 -0.303662 -0.338308 -0.476116 -0.688036 0.223089 -0.766089 -0.096995 0.245779 0.229963 0.226815 0.233539 0.250751 0.271887 0.242091 0.231333 0.258742 0.331317 0.327500 0.251857 0.00000 3.21573460e-01 -8.17629530e-01 7.65130353e-02 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-0.000002912 -0.000004239 -0.000000361 -0.000000760 0.000004650 0.000000544 0.000007099 0.000005385 0.000001247 -0.000005466 0.000001627 -0.000000310 0.000001467 0.000002279 -0.000002814 -0.000002580 -0.000000550 -0.000002043 0.000000765 0.000002167 -0.000000205 -0.000001300 -0.000002728 0.000003304 0.000002208 0.000000773 0.000006473 0.000000686 -0.000003546 -0.000003988 0.000002174 0.000006493 148.142 AuxInfo=1/0/N:9,5,6,7,8,10,4,3,2,1/CRV:5.3,6.3,7.2,9.1/rA:22SO1NN2CCCC3CC3HHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s8;s1s3s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000234433 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H12N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.142 0 1 AuxInfo=1/0/N:9,5,6,7,8,10,4,3,2,1/CRV:5.3,6.3,7.2,9.1/rA:22SO1NN2CCCC3CC3HHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s8;s1s3s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10158.inp" -scrdir="/scratch/" chk=000234433-Freq.chk nprocshared=4 mem=3GB #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 000234433 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000062 0.000020 0.011840 0.004922 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.868351e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 573.0147473506 132 300 132 43 43 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 22 22 22 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 0 148.142 AuxInfo=1/0/N:9,5,6,7,8,10,4,3,2,1/CRV:5.3,6.3,7.2,9.1/rA:22SO1NN2CCCC3CC3HHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s8;s1s3s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.459285 0.000000 2.696538 8.054542 0.000000 2.888050 7.500512 2.344520 0.000000 2.805989 2.845146 5.364172 4.678204 0.000000 4.217872 2.445226 6.623269 5.517250 1.542127 0.000000 1.892928 4.362618 4.111259 3.147645 1.537610 2.539235 0.000000 5.377470 1.258740 7.909825 7.000111 2.574273 1.534083 3.924875 0.000000 6.749428 2.435408 9.216235 8.056732 3.959135 2.599675 5.136344 1.525442 0.000000 1.891718 7.066838 1.383141 1.302107 4.270437 5.410012 2.878730 6.778263 8.009060 0.000000 2.986621 2.679450 5.439326 5.110357 1.104306 2.173891 2.183364 2.783735 4.266142 4.530072 0.000000 2.956282 2.866842 5.642354 5.149515 1.105832 2.174640 2.183710 2.827885 4.199889 4.625048 1.768136 0.000000 4.552991 3.211219 6.879831 5.511072 2.203903 1.109924 2.808919 2.159448 2.745333 5.580038 3.106978 2.547718 0.000000 4.543600 3.090024 6.674468 5.422406 2.194248 1.111740 2.770123 2.144161 2.886854 5.457932 2.558008 3.102146 1.766172 0.000000 2.470669 4.864893 4.426936 3.039225 2.190350 2.792773 1.105335 4.244106 5.256514 3.089778 3.105069 2.550056 2.606292 3.108065 0.000000 2.462740 4.770665 4.114404 2.952504 2.197134 2.830140 1.104357 4.244410 5.350860 2.904249 2.536437 3.109325 3.207475 2.606154 1.803175 0.000000 7.021959 3.021556 9.524682 8.283073 4.317643 3.014665 5.427772 2.160279 1.107997 8.279206 4.825395 4.344739 2.776734 3.514190 5.346752 5.790892 0.000000 6.955065 3.266859 9.249006 7.891809 4.260157 2.752455 5.198381 2.189867 1.104824 7.998368 4.602258 4.718629 2.806969 2.637336 5.270619 5.213811 1.780551 0.000000 7.543302 2.593227 10.043016 9.012674 4.738957 3.513773 6.027728 2.169003 1.101251 8.890502 4.850124 4.933300 3.807191 3.746595 6.250187 6.220068 1.789756 1.808563 0.000000 3.663660 8.993338 1.018461 2.548633 6.262851 7.441974 4.923408 8.784095 10.040068 2.063861 6.374336 6.579263 7.638638 7.419252 5.130429 4.818654 10.339173 10.003188 10.895928 0.000000 2.733408 7.957388 1.016287 3.255631 5.436662 6.812360 4.395346 7.971881 9.361011 2.102177 5.344375 5.643445 7.188420 6.922837 4.879880 4.472589 9.713181 9.481965 10.112323 1.763383 0.000000 2.992934 6.951283 3.253400 1.031310 4.173751 4.805414 2.655565 6.324088 7.271552 1.988536 4.774427 4.672122 4.667233 4.714869 2.294025 2.498480 7.440569 7.066916 8.269574 3.563767 4.081901 0.000000 C6H12N2OS 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 0 148.142 AuxInfo=1/0/N:9,5,6,7,8,10,4,3,2,1/CRV:5.3,6.3,7.2,9.1/rA:22SO1NN2CCCC3CC3HHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s8;s1s3s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.6669832 0.3370682 0.3134305 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= 3916 NPrTT= 19160 LenC2= 3520 LenP2D= 11630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.34D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -817.686296954589 -817.447357988238 0.238938966351 -817.879804611522 -0.432446623283 -817.905171832233 -0.025367220712 -817.968917218950 -0.063745386717 -817.989978575874 -0.021061356924 -817.992545072489 -0.002566496615 -817.992669248631 -0.000124176142 -817.992678039845 -0.000008791213 -817.992687136255 -0.000009096410 -817.992686332192 0.000000804063 -817.992687326474 -0.000000994282 -817.992687334082 -0.000000007608 -817.992687351421 -0.000000017339 -817.992687352397 -0.000000000976 -817.992687352435 -0.000000000038 -817.992687352437 -0.000000000001 -817.992687352444 -0.000000000008 -817.992687352 18 8.148476259941e+02 -3.071415748148e+03 8.655606874508e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 402653184 MDV= 364049484 LenX= 364049484 LenY= 364031619 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= 8778 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713874. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.55D-15 1.45D-09 XBig12= 1.92D+02 5.85D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.55D-15 1.45D-09 XBig12= 8.34D+01 1.87D+00. 66 vectors produced by pass 2 Test12= 5.55D-15 1.45D-09 XBig12= 4.06D-01 9.03D-02. 66 vectors produced by pass 3 Test12= 5.55D-15 1.45D-09 XBig12= 2.53D-04 2.69D-03. 34 vectors produced by pass 4 Test12= 5.55D-15 1.45D-09 XBig12= 1.37D-08 1.62D-05. 4 vectors produced by pass 5 Test12= 5.55D-15 1.45D-09 XBig12= 1.28D-12 1.75D-07. 1 vectors produced by pass 6 Test12= 5.55D-15 1.45D-09 XBig12= 2.52D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 303 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.748 0.528 103.419 5.203 0.476 60.765 191.404 -6.558 231.907 10.543 -0.413 98.295 (Enter /mnt/data/applications/G09/g09/l716.exe) PT498.500S 2017-12-15T10:19:34.000+01:00 -88.08606 -18.76370 -14.01616 -13.97155 -10.00056 -9.99692 -9.93727 -9.92146 -9.91146 -9.90862 -7.68725 -5.71034 -5.70584 -5.69652 -0.95958 -0.87014 -0.78346 -0.74866 -0.70675 -0.67357 -0.61861 -0.55834 -0.53295 -0.49517 -0.47851 -0.44522 -0.42740 -0.42179 -0.40893 -0.40529 -0.38039 -0.37002 -0.35869 -0.33802 -0.33462 -0.32344 -0.31481 -0.30565 -0.29838 -0.21251 -0.20825 -0.20715 -0.19949 -0.07070 -0.01524 0.00066 0.01691 0.05994 0.07096 0.08681 0.09597 0.11234 0.12694 0.13077 0.13645 0.14796 0.14835 0.16690 0.17096 0.17828 0.19448 0.21514 0.22431 0.22732 0.24593 0.25011 0.25489 0.27143 0.28093 0.28950 0.31992 0.32677 0.34014 0.35233 0.37285 0.38348 0.40129 0.41504 0.42600 0.43898 0.44542 0.46584 0.48974 0.49952 0.50287 0.53046 0.54440 0.55296 0.58783 0.62639 0.63270 0.65572 0.69270 0.74148 0.75780 0.79165 0.82652 0.84370 0.85755 0.87830 0.90017 0.92420 0.93752 0.96159 0.98397 1.02427 1.04562 1.05901 1.07605 1.10096 1.12863 1.13712 1.21615 1.25967 1.27099 1.39679 1.42177 1.61567 5.13294 5.14354 5.25745 7.39851 22.38170 22.41401 22.51880 22.60511 22.61043 22.65900 31.43447 31.51881 41.51335 191.64545 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 S O N N C C C C C C H H H H H H H H H H H H 0.141762 -0.207167 -0.590051 -0.303671 -0.338282 -0.476108 -0.688130 0.223089 -0.766120 -0.096951 0.245776 0.229961 0.226813 0.233535 0.250770 0.271907 0.242099 0.231341 0.258748 0.331316 0.327501 0.251863 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O N N C C C C C C 0.141762 -0.207167 0.068766 -0.051809 0.137454 -0.015760 -0.165453 0.223089 -0.033933 -0.096951 0.00000 3.55147274e-01 8.04681032e-01 -6.38457609e-02 1.40748066e+02 5.28241645e-01 1.03419195e+02 5.20266040e+00 4.75809716e-01 6.07650568e+01 -10.9856 -0.7295 -0.0009 0.0019 0.0021 9.6218 22.9011 28.4344 59.0935 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8567 28.3239 59.0082 67.7606 82.9791 94.4768 118.1953 144.9412 223.8441 299.3041 363.7462 380.0815 406.4839 442.6238 462.0364 472.3570 573.4723 577.7420 597.9957 701.9215 717.8617 732.2540 806.4702 834.2084 937.6225 949.2643 1031.2111 1044.2017 1055.6607 1069.3750 1080.1554 1135.8839 1167.4453 1233.1657 1251.5254 1259.6754 1287.7140 1305.3048 1356.0191 1368.9455 1431.6614 1443.3520 1452.0189 1457.0465 1475.3583 1591.5907 1638.1467 1667.1216 2956.7785 2980.9914 2996.1100 3005.2281 3015.5805 3062.6192 3067.6776 3088.6247 3120.1435 3453.5678 3543.7393 3699.1486 7.3494 3.4203 3.5900 4.3816 1.9736 1.0732 2.2917 6.3068 4.5454 4.3140 1.2264 3.7249 3.3889 3.0765 2.0994 1.4032 3.7035 4.1015 4.3030 6.3596 1.1461 1.1570 1.2972 3.3125 1.5477 1.6233 1.2839 1.4516 3.3564 2.5592 2.0329 1.3857 2.0505 1.3652 1.3219 2.3748 1.0974 1.5454 1.6426 1.2371 1.0928 1.0661 1.0819 1.0575 1.0883 1.2109 7.8281 5.1424 1.0609 1.0382 1.0570 1.0956 1.0617 1.1038 1.0951 1.1061 1.1005 1.0780 1.0447 1.1047 0.0023 0.0016 0.0074 0.0119 0.0080 0.0056 0.0189 0.0781 0.1342 0.2277 0.0956 0.3170 0.3299 0.3551 0.2641 0.1845 0.7176 0.8066 0.9066 1.8461 0.3480 0.3655 0.4971 1.3582 0.8017 0.8618 0.8044 0.9325 2.2038 1.7243 1.3975 1.0534 1.6466 1.2232 1.2199 2.2202 1.0721 1.5514 1.7795 1.3659 1.3197 1.3086 1.3439 1.3228 1.3957 1.8073 12.3769 8.4207 5.4645 5.4358 5.5904 5.8300 5.6884 6.0998 6.0717 6.2167 6.3123 7.5757 7.7297 8.9060 4.1018 4.6182 3.1045 3.7722 0.2174 0.3043 0.2837 0.5048 0.8231 9.3835 63.0894 8.2822 10.8914 52.4297 1.3811 195.9983 50.8337 9.9111 77.8493 1.9369 64.2122 4.4298 1.4705 4.5232 7.2544 2.2899 181.9052 4.2646 6.6836 2.3965 8.6560 0.2502 62.5087 5.4489 31.7288 337.3937 1.8787 38.1238 13.8777 60.7144 21.4900 21.7504 6.3562 18.6346 11.0445 78.6486 112.8309 265.5232 16.6142 4.9409 12.9550 12.8270 12.2933 0.6310 13.5360 37.6579 13.5105 8.1970 55.2432 35.5755 16 8 7 7 6 6 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