Gaussian 09 GINC-KIMIK2076 CBGUSER 000070698 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 76.0562 0 1 AuxInfo=1/0/N:5,4,6,3,2,1/CRV:3.2,4.3,5.1,6.2/rA:12N2N1C3CCC2HHHHHH/rB:;s1;s3;s3;s2s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9314.inp" -scrdir="/scratch/" chk=000070698.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070698 1 2 3 4 5 6 7 8 9 10 11 12 14 14 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 3 3 4 4 4 5 5 5 3 12 6 4 5 6 7 8 9 10 11 1.2936 1.025 1.1603 1.5079 1.5057 1.4659 1.0947 1.0955 1.0933 1.0929 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 4 3 3 3 6 6 7 3 3 3 9 9 10 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 12 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 110.7315 119.6652 121.5171 118.7903 110.6927 109.0654 108.7478 110.6222 110.1465 107.4861 109.2738 111.219 109.2781 108.9138 109.1023 109.0232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A17 A18 2 2 6 6 4 4 11 11 -1 -2 180.0593 estimate D2E/DX2|estimate D2E/DX2 179.9253 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 12 12 1 1 1 5 5 5 1 1 1 4 4 4 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 5 6 7 8 6 7 8 9 10 11 9 10 11 179.0316 0.9581 -86.4675 151.6023 34.6642 91.6586 -30.2716 -147.2097 -124.4268 -4.1531 116.2597 57.4832 177.757 -61.8302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 53 100 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 12 12 12 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= 1176 NPrTT= 6030 LenC2= 1156 LenP2D= 4563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 5.06D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00185 0.01653 0.03651 0.06339 0.06739 0.06967 0.07231 0.07679 0.08992 0.15533 0.15791 0.15926 0.16441 0.16924 0.17838 0.20375 0.23492 0.26036 0.31052 0.33824 0.33957 0.34342 0.34391 0.34573 0.35106 0.36069 0.43839 0.74066 1.22832 RFO step: Lambda=-3.88613073D-08. 1 2 0.00041838 0.00000009 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.46598 1.97123 2.25491 2.91028 2.87106 2.78271 2.09618 2.08501 2.09122 2.08453 2.09036 1.96488 2.02011 2.22515 2.03754 1.98748 1.89995 1.88403 1.89108 1.92311 1.87499 1.93343 1.94475 1.92778 1.89753 1.86237 1.89560 3.13212 3.14786 -3.09967 0.01117 -2.35349 1.81788 -0.21223 0.81543 -1.29639 2.95668 -2.17138 -0.05648 2.05211 0.93920 3.05410 -1.12050 0.00003 -0.00003 -0.00005 0.00002 0.00009 0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00005 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00009 -0.00004 -0.00003 0.00027 0.00005 -0.00008 -0.00002 0.00004 0.00001 -0.00005 -0.00006 -0.00003 -0.00017 0.00019 -0.00014 -0.00005 -0.00018 0.00018 0.00002 0.00018 0.00000 -0.00021 0.00029 -0.00017 0.00012 -0.00003 -0.00009 -0.00009 -0.00001 -0.00022 -0.00030 -0.00040 -0.00049 -0.00010 -0.00020 -0.00029 0.00086 0.00051 0.00053 0.00064 0.00029 0.00031 0.00004 0.00000 -0.00001 0.00008 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00013 0.00003 -0.00012 0.00009 0.00001 0.00001 0.00009 -0.00002 -0.00003 -0.00006 -0.00001 -0.00004 -0.00003 0.00001 0.00004 0.00003 0.00006 -0.00004 0.00000 0.00009 -0.00029 -0.00027 -0.00025 -0.00037 -0.00035 -0.00034 -0.00025 -0.00028 -0.00028 -0.00016 -0.00018 -0.00018 0.00005 -0.00009 -0.00005 0.00005 0.00030 0.00005 -0.00011 -0.00002 0.00003 0.00003 -0.00007 0.00007 0.00000 -0.00028 0.00028 -0.00013 -0.00003 -0.00009 0.00015 -0.00001 0.00012 -0.00002 -0.00024 0.00027 -0.00016 0.00017 0.00000 -0.00002 -0.00013 -0.00001 -0.00013 -0.00058 -0.00067 -0.00075 -0.00047 -0.00055 -0.00063 0.00061 0.00023 0.00025 0.00049 0.00011 0.00012 2.46604 1.97115 2.25487 2.91033 2.87136 2.78276 2.09607 2.08499 2.09126 2.08457 2.09030 1.96495 2.02011 2.22487 2.03782 1.98735 1.89991 1.88394 1.89123 1.92310 1.87511 1.93341 1.94451 1.92805 1.89737 1.86254 1.89560 3.13209 3.14772 -3.09968 0.01104 -2.35407 1.81721 -0.21298 0.81496 -1.29694 2.95605 -2.17076 -0.05625 2.05236 0.93969 3.05420 -1.12038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000022 0.001101 0.000418 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.223459e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 3 3 4 4 4 5 5 5 3 12 6 4 5 6 7 8 9 10 11 1.3049 1.0431 1.1932 1.5401 1.5193 1.4725 1.1092 1.1033 1.1066 1.1031 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 3 1 1 4 3 3 3 6 6 7 3 3 3 9 9 10 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 12 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 112.5795 115.7438 127.4919 116.7426 113.8744 108.859 107.9468 108.351 110.1861 107.429 110.7773 111.4262 110.4538 108.7204 106.7062 108.6098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A17 2 6 4 11 -1 179.4571 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 12 12 1 1 1 5 5 5 1 1 1 4 4 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 4 5 6 7 8 6 7 8 9 10 11 9 10 -177.5981 0.64 -134.8448 104.157 -12.1601 46.7205 -74.2777 169.4052 -124.4107 -3.2359 117.5774 53.8122 174.9869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 76.0562 AuxInfo=1/0/N:5,4,6,3,2,1/CRV:3.2,4.3,5.1,6.2/rA:12N2N1C3CCC2HHHHHH/rB:;s1;s3;s3;s2s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;; 0.000000 4.053344 0.000000 1.293627 3.460414 0.000000 2.424502 2.626195 1.507921 0.000000 2.444789 4.238370 1.505686 2.593808 0.000000 3.172143 1.160313 2.446381 1.465883 3.360769 0.000000 3.264786 3.180867 2.133187 1.094664 2.676733 2.115994 0.000000 2.583203 3.174516 2.129781 1.095547 3.435444 2.110754 1.766127 0.000000 3.167667 4.804039 2.132888 2.840394 1.093324 3.839694 2.516156 3.600290 0.000000 2.580012 5.079697 2.157028 3.518354 1.092925 4.262077 3.715540 4.233249 1.778904 0.000000 3.123240 3.823993 2.132941 2.871719 1.093321 3.178217 2.909835 3.889250 1.781314 1.780114 0.000000 1.025010 4.829448 1.913866 3.304698 2.465151 4.017052 4.018958 3.566427 3.255702 2.147265 3.189257 0.000000 6.7815498 2.2670478 2.0520941 -9.91663 -0.86596 -0.85246 -0.73311 -0.67918 -0.54069 -0.48154 -0.46147 -0.41656 -0.40198 -0.39777 -0.37107 -0.30772 -0.30518 -0.30254 -0.28463 -0.22079 -0.06267 -0.00475 -0.00328 0.05311 0.09413 0.09894 0.11624 0.13655 0.14481 0.15772 0.17147 0.18529 0.19679 0.23288 0.25403 0.28190 0.31447 0.33129 0.33325 0.35829 0.39235 0.41021 0.43672 0.45188 0.46285 0.49282 0.54212 0.56081 0.59536 0.63542 0.64286 0.72825 0.83136 0.85747 0.92260 0.95032 0.99669 1.04973 1.07587 1.10594 1.12947 1.26210 1.29215 1.39393 22.36204 22.52418 22.60442 22.62231 31.47614 31.49548 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 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 -14.01531 -14.00004 -9.97776 -9.95618 -9.95285 -9.91663 -0.86596 -0.85246 -0.73311 -0.67918 -0.54069 -0.48154 -0.46147 -0.41656 -0.40198 -0.39777 -0.37107 -0.30772 -0.30518 -0.30254 -0.28463 -0.22079 -0.06267 -0.00475 -0.00328 0.05311 0.09413 0.09894 0.11624 0.13655 0.14481 0.15772 0.17147 0.18529 0.19679 0.23288 0.25403 0.28190 0.31447 0.33129 0.33325 0.35829 0.39235 0.41021 0.43672 0.45188 0.46285 0.49282 0.54212 0.56081 0.59536 0.63542 0.64286 0.72825 0.83136 0.85747 0.92260 0.95032 0.99669 1.04973 1.07587 1.10594 1.12947 1.26210 1.29215 1.39393 22.36204 22.52418 22.60442 22.62231 31.47614 31.49548 -0.00003 0.59300 -0.00006 0.00000 0.00000 0.00000 -0.08726 0.05399 0.05396 0.03305 0.03097 0.00979 0.00322 -0.02984 0.01080 -0.01851 -0.00188 0.00244 -0.00284 0.00532 -0.00021 0.05345 -0.00059 0.00234 -0.00156 -0.03608 0.01619 0.01108 -0.01820 0.02776 -0.00738 -0.02840 -0.01337 0.02045 -0.02161 0.01353 -0.01775 -0.01730 -0.01301 0.00302 -0.00918 -0.00350 -0.01550 0.02115 -0.00404 0.01399 0.00153 -0.00513 -0.00157 0.03349 0.00079 0.00740 0.00417 0.01383 -0.02952 0.01420 0.00056 0.06148 -0.03756 0.01568 0.03168 0.00611 -0.00828 0.06119 0.04366 0.10860 -0.01624 0.01118 0.00562 -0.00459 -1.38919 1.08257 -0.00002 0.44326 0.00004 0.00004 -0.00001 0.00003 -0.11176 0.06914 0.06952 0.04267 0.04007 0.01263 0.00421 -0.03880 0.01416 -0.02446 -0.00265 0.00311 -0.00368 0.00699 -0.00022 0.06962 -0.00081 0.00330 -0.00217 -0.04662 0.02068 0.01410 -0.02354 0.03599 -0.00956 -0.03662 -0.01663 0.02628 -0.02663 0.01667 -0.02138 -0.02272 -0.01623 0.00498 -0.01000 -0.00578 -0.01972 0.02701 -0.00775 0.01888 0.00170 -0.00762 -0.00285 0.04923 0.00212 0.01129 0.00652 0.01718 -0.04630 0.02211 0.00092 0.09215 -0.05692 0.02557 0.05218 0.01043 -0.01505 0.10183 0.07333 0.18276 0.01044 -0.00734 -0.00396 0.00294 1.52081 -1.18607 -0.00009 0.01403 -0.00038 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6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.15985 0.83033 0.89601 0.78600 0.93197 1.11145 0.86552 0.15034 0.30598 0.21012 1.16038 0.82964 0.95027 0.72707 1.00096 0.83011 0.90819 0.17217 0.20833 0.19628 1.17454 0.81409 0.77960 0.32339 0.83453 0.89880 0.77835 0.08116 0.08571 0.13198 1.17416 0.81420 0.73076 0.65773 0.84819 0.98076 0.90743 0.04984 0.17761 0.12808 1.17418 0.81429 0.73006 0.68274 0.92128 0.89964 0.93132 0.20980 0.16312 0.21497 1.17461 0.81388 0.78393 0.29776 0.89933 0.79278 0.84576 0.13630 0.21742 0.17423 0.50785 0.24806 0.50228 0.20962 0.51072 0.25174 0.51334 0.25564 0.50837 0.23474 0.51470 0.26368 -3.8429 2.3830 -1.8089 4.8702 -41.0799 -38.6792 -33.4318 -2.7379 -5.2814 -0.0132 -3.3496 -0.9489 4.2985 -2.7379 -5.2814 -0.0132 -26.5178 3.4715 -2.5785 7.6977 -2.6662 -1.3028 -0.3045 -2.1173 -1.5469 2.1270 -595.7361 -193.4462 -106.0152 11.3766 -30.1193 0.6525 0.4359 3.0436 -1.5667 -123.5181 -109.9565 -42.4204 -7.1016 1.5158 3.4766 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:5,4,6,3,2,1/CRV:3.2,4.3,5.1,6.2/rA:12N2N1C3CCC2HHHHHH/rB:;s1;s3;s3;s2s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;; 0.000000 4.633163 0.000000 1.304943 3.572788 0.000000 2.412558 2.665751 1.540051 0.000000 2.534672 3.755179 1.519300 2.604951 0.000000 3.568252 1.193249 2.525044 1.472545 3.016581 0.000000 3.027417 3.196855 2.169464 1.109249 2.973043 2.104125 0.000000 2.461331 3.218737 2.153203 1.103340 3.509262 2.122977 1.783524 0.000000 3.267479 3.934300 2.173876 2.840240 1.106628 3.228572 2.795045 3.867590 0.000000 2.717150 4.786118 2.179337 3.549537 1.103088 4.071803 3.913228 4.324370 1.795829 0.000000 3.229613 3.185748 2.169441 2.911863 1.106172 2.771009 3.455698 3.824067 1.775394 1.794215 0.000000 1.043131 5.382368 1.958654 3.340598 2.641354 4.390966 3.890914 3.498607 3.443662 2.379261 3.386374 0.000000 7.1181377 2.2781175 1.8879038 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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1176 NPrTT= 6030 LenC2= 1155 LenP2D= 4545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 4.46D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -264.989540935194 -265.032325559278 -0.042784624083 -265.069565139145 -0.037239579867 -264.861705310611 0.207859828534 -265.104376077769 -0.242670767158 -265.120745795001 -0.016369717232 -265.120859353664 -0.000113558663 -265.120862668692 -0.000003315028 -265.120863201685 -0.000000532993 -265.120938848491 -0.000075646807 -265.120938877682 -0.000000029191 -265.120938869458 0.000000008224 -265.120938879667 -0.000000010208 -265.120938880185 -0.000000000519 -265.120938880208 -0.000000000023 -265.120938880215 -0.000000000007 -265.120938880214 0.000000000001 -265.120938880 17 2.640982886125e+02 -1.023141207285e+03 2.907333305337e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4383890. IVT= 34990 IEndB= 34990 NGot= 402653184 MDV= 399163689 LenX= 399163689 LenY= 399158064 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51190329e+00 9.37540992e-01 -7.11675941e-01 1 2 3 4 5 6 7 8 9 10 11 12 7 7 6 6 6 6 1 1 1 1 1 1 0.010738690 -0.020605005 -0.008892459 0.059487299 0.002958731 0.041520682 -0.016885162 0.002424208 0.013610218 0.001777454 -0.001380738 -0.003194268 0.006501773 0.003240118 -0.005955439 -0.053874801 -0.001001290 -0.042143252 0.003956286 0.006061002 -0.004051244 0.002422332 -0.005620378 -0.001370717 -0.002465648 0.008450238 -0.004729182 -0.004687489 -0.000004768 0.003466752 0.003537392 0.008526742 0.003455120 -0.010508126 -0.003048861 0.008283787 0.059487299 0.018010163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -265.130082661846 -265.130093406990 -0.000010745143 -265.130092482245 0.000000924744 -265.130093511259 -0.000001029014 -265.130093520620 -0.000000009361 -265.130093526750 -0.000000006130 -265.130093526861 -0.000000000111 -265.130093526862 -0.000000000002 -265.130093527 8 2.637411039321e+02 -1.018134027848e+03 2.884619310490e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4383890. IVT= 34990 IEndB= 34990 NGot= 402653184 MDV= 399163689 LenX= 399163689 LenY= 399158064 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= 2628 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 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 -14.022987 -14.007351 -9.984541 -9.959174 -9.957196 -9.919378 -0.857327 -0.843321 -0.726690 -0.674262 -0.541674 -0.472146 -0.453525 -0.418949 -0.405600 -0.389384 -0.359208 -0.310884 -0.302452 -0.299891 -0.285215 -0.227614 -0.063898 -0.020589 -0.016823 0.053932 0.092818 0.098251 0.121106 0.133355 0.140368 0.143601 0.179508 0.189352 0.192166 0.242956 0.249040 0.260746 0.316327 0.327864 0.332134 0.361520 0.385027 0.396457 0.432838 0.442369 0.471113 0.488946 0.548295 0.566000 0.578784 0.621921 0.635598 0.713462 0.795327 0.852308 0.906168 0.920166 0.963963 1.046616 1.072104 1.095048 1.162250 1.250622 1.310633 1.372860 22.354507 22.511126 22.599187 22.608527 31.475515 31.483029 22.047919 22.047401 15.958489 15.950249 15.955799 15.955458 1.911390 2.205042 1.588621 1.435656 1.563195 1.251229 1.165639 1.256146 1.249929 1.032274 1.190880 1.930437 1.482084 1.470286 1.445228 1.777201 1.745672 1.802338 1.728858 1.277702 1.283855 1.194819 1.319212 1.213984 1.173838 1.198461 1.344618 0.890506 1.268249 1.353949 1.226463 1.605908 1.627276 1.801214 1.660588 1.397861 2.075384 1.478351 1.563483 1.774914 1.518105 2.047540 2.080872 3.168841 2.327344 2.087279 1.933109 2.118141 3.670564 3.177510 3.277068 3.064863 3.253911 2.579092 2.648392 2.599669 2.594291 2.675877 3.878507 3.699160 57.421302 57.407466 57.389716 57.381888 80.061653 80.067242 2.637411039321D+02 PT386.700S Fri Jun 9 02:22:50 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C H H H H H H -0.247580 0.016608 0.097845 -0.468765 -0.741391 -0.135988 0.244089 0.288100 0.237546 0.231016 0.256893 0.221626 0.00000 -9.91938 -0.85733 -0.84332 -0.72669 -0.67426 -0.54167 -0.47215 -0.45353 -0.41895 -0.40560 -0.38938 -0.35921 -0.31088 -0.30245 -0.29989 -0.28522 -0.22761 -0.06390 -0.02059 -0.01682 0.05393 0.09282 0.09825 0.12111 0.13335 0.14037 0.14360 0.17951 0.18935 0.19217 0.24296 0.24904 0.26075 0.31633 0.32786 0.33213 0.36152 0.38503 0.39646 0.43284 0.44237 0.47111 0.48895 0.54829 0.56600 0.57878 0.62192 0.63560 0.71346 0.79533 0.85231 0.90617 0.92017 0.96396 1.04662 1.07210 1.09505 1.16225 1.25062 1.31063 1.37286 22.35451 22.51113 22.59919 22.60853 31.47551 31.48303 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 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 -14.02299 -14.00735 -9.98454 -9.95917 -9.95720 -9.91938 -0.85733 -0.84332 -0.72669 -0.67426 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0.21135 0.51329 -0.79456 -0.74039 0.16110 0.22502 -0.25369 0.13323 -0.07194 -0.01990 -0.73362 0.00165 0.00363 -0.00203 0.00369 0.00414 -0.01765 0.00006 0.00100 -0.00041 0.00042 0.00107 0.00006 0.00509 -0.00728 -0.02414 0.00879 -0.10980 -0.00774 0.08892 0.09206 -0.09415 -0.03645 -0.06011 -0.01111 -0.03402 0.00960 -0.00866 0.17819 -0.01773 0.10005 -0.14951 -1.04976 0.80935 0.28438 -0.82618 0.24089 0.21887 0.54661 0.22344 0.23161 0.19807 0.61616 0.74567 0.51826 -0.43582 0.07387 0.28857 -0.04316 0.55005 0.08422 -0.19037 0.53043 0.25419 -0.13844 -0.00719 0.09635 -0.23280 -0.46615 0.79817 1.73992 0.11916 -0.40465 -0.54949 0.83653 1.55388 0.10121 -0.42169 -0.01694 0.57953 -0.13792 -0.10739 0.62616 -0.01605 -0.03476 0.00383 -0.04050 0.00348 -0.02407 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.15990 0.83028 0.89795 0.79859 0.92540 1.08017 0.88497 0.11792 0.30876 0.27666 1.16045 0.82961 0.95435 0.74991 0.96278 0.87239 0.87138 0.18586 0.21438 0.21363 1.17461 0.81413 0.78088 0.33543 0.83650 0.88640 0.75979 0.06357 0.06918 0.16343 1.17422 0.81420 0.73071 0.66179 0.84393 0.95370 0.91088 0.06063 0.19015 0.13441 1.17420 0.81433 0.72527 0.70359 0.93331 0.88016 0.92158 0.21667 0.14619 0.21460 1.17467 0.81389 0.78819 0.32987 0.87947 0.80957 0.81237 0.13768 0.19166 0.19315 0.49982 0.23834 0.49863 0.21154 0.50427 0.25514 0.50859 0.26299 0.50235 0.23102 0.50371 0.26933 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C H H H H H H -0.280584 -0.014751 0.116089 -0.474631 -0.729890 -0.130514 0.261847 0.289835 0.240584 0.228422 0.266635 0.226959 0.00000 -1.32053825e+00 3.31716315e-01 -3.50407740e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3565 0.8431 -0.8906 3.5735 -40.4969 -40.1513 -33.8688 -7.0512 -4.6935 -1.4027 -2.3246 -1.9790 4.3036 -7.0512 -4.6935 -1.4027 -18.2462 -13.7422 5.3940 6.7287 -15.9385 5.6431 5.4011 -5.8084 2.8853 1.6565 -555.8471 -237.9064 -97.5198 -67.9109 -16.0806 -70.6957 -26.7386 12.5034 -23.7608 -142.7727 -109.5962 -52.5804 -18.7846 -1.9585 -18.9313 0 -265.1300935 8.058E-9 3.106E-5 -1.7282516,-1.471333,3.1995846,-5.2424052,-3.4894754,-1.0428367 C01 [X(C4H6N2)] -1.3205383 0.3317163 -0.3504077 @ -0.000059666 -0.000009407 0.000020941 -0.000035437 -0.000016074 -0.000026152 0.000057170 -0.000029527 -0.000039264 0.000005243 -0.000010510 -0.000083572 0.000014717 0.000059514 0.000062945 0.000045243 0.000019417 0.000049195 -0.000008588 -0.000011325 0.000026021 -0.000001489 0.000006326 0.000009806 -0.000017905 0.000006536 -0.000004780 -0.000007898 -0.000005967 -0.000002359 -0.000020292 0.000000643 0.000002051 0.000028902 -0.000009625 -0.000014832 76.0562 AuxInfo=1/0/N:5,4,6,3,2,1/CRV:3.2,4.3,5.1,6.2/rA:12N2N1C3CCC2HHHHHH/rB:;s1;s3;s3;s2s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000070698 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H6N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 76.0562 0 1 AuxInfo=1/0/N:5,4,6,3,2,1/CRV:3.2,4.3,5.1,6.2/rA:12N2N1C3CCC2HHHHHH/rB:;s1;s3;s3;s2s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32380.inp" -scrdir="/scratch/" chk=000070698-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 000070698 1 2 3 4 5 6 7 8 9 10 11 12 14 14 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 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 (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| 0.000092 0.000036 0.023876 0.006988 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.960264e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 200.8008991225 72 168 72 22 22 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:5,4,6,3,2,1/CRV:3.2,4.3,5.1,6.2/rA:12N2N1C3CCC2HHHHHH/rB:;s1;s3;s3;s2s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;; 0.000000 4.633163 0.000000 1.304943 3.572788 0.000000 2.412558 2.665752 1.540052 0.000000 2.534671 3.755180 1.519299 2.604952 0.000000 3.568252 1.193249 2.525044 1.472545 3.016581 0.000000 3.027417 3.196855 2.169465 1.109249 2.973043 2.104125 0.000000 2.461332 3.218738 2.153203 1.103341 3.509262 2.122977 1.783524 0.000000 3.267478 3.934300 2.173875 2.840240 1.106628 3.228572 2.795044 3.867590 0.000000 2.717150 4.786117 2.179337 3.549538 1.103087 4.071803 3.913228 4.324370 1.795829 0.000000 3.229612 3.185749 2.169440 2.911863 1.106173 2.771009 3.455698 3.824068 1.775394 1.794215 0.000000 1.043131 5.382368 1.958654 3.340597 2.641353 4.390966 3.890914 3.498607 3.443662 2.379261 3.386373 0.000000 C4H6N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:5,4,6,3,2,1/CRV:3.2,4.3,5.1,6.2/rA:12N2N1C3CCC2HHHHHH/rB:;s1;s3;s3;s2s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;; 7.1181394 2.2781171 1.8879037 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= 1176 NPrTT= 6030 LenC2= 1155 LenP2D= 4545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 4.46D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -265.008064441276 -265.046468737482 -0.038404296206 -265.074802251572 -0.028333514090 -264.892892839183 0.181909412390 -265.117134776327 -0.224241937144 -265.129961622846 -0.012826846520 -265.130082867543 -0.000121244697 -265.130087650428 -0.000004782884 -265.130088022735 -0.000000372308 -265.130102622526 -0.000014599791 -265.130102636068 -0.000000013542 -265.130102628438 0.000000007630 -265.130102638309 -0.000000009871 -265.130102638596 -0.000000000287 -265.130102638645 -0.000000000050 -265.130102638649 -0.000000000003 -265.130102639 16 2.637410974221e+02 -1.018134043481e+03 2.884619442981e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4384010. IVT= 35110 IEndB= 35110 NGot= 939524096 MDV= 936034481 LenX= 936034481 LenY= 936028856 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= 2628 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4357685. 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 2.82D-15 2.56D-09 XBig12= 9.81D+01 4.61D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.82D-15 2.56D-09 XBig12= 6.73D+01 1.62D+00. 36 vectors produced by pass 2 Test12= 2.82D-15 2.56D-09 XBig12= 3.05D-01 1.18D-01. 36 vectors produced by pass 3 Test12= 2.82D-15 2.56D-09 XBig12= 2.17D-04 2.59D-03. 18 vectors produced by pass 4 Test12= 2.82D-15 2.56D-09 XBig12= 1.62D-08 2.44D-05. 3 vectors produced by pass 5 Test12= 2.82D-15 2.56D-09 XBig12= 9.95D-13 2.09D-07. 1 vectors produced by pass 6 Test12= 2.82D-15 2.56D-09 XBig12= 2.47D-16 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 166 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 68.624 -8.074 49.573 -1.218 -0.122 38.110 125.638 -32.659 84.800 1.194 -0.286 64.224 (Enter /mnt/data/applications/G09/g09/l716.exe) PT128.900S Fri Jun 9 02:23:32 2017 -14.02299 -14.00735 -9.98454 -9.95917 -9.95720 -9.91938 -0.85733 -0.84332 -0.72669 -0.67426 -0.54167 -0.47214 -0.45353 -0.41895 -0.40560 -0.38938 -0.35921 -0.31088 -0.30245 -0.29989 -0.28522 -0.22761 -0.06390 -0.02059 -0.01682 0.05393 0.09282 0.09826 0.12110 0.13336 0.14038 0.14360 0.17951 0.18935 0.19218 0.24296 0.24903 0.26076 0.31635 0.32787 0.33214 0.36149 0.38503 0.39646 0.43283 0.44238 0.47112 0.48896 0.54829 0.56601 0.57879 0.62193 0.63562 0.71347 0.79533 0.85230 0.90616 0.92017 0.96396 1.04662 1.07211 1.09505 1.16225 1.25062 1.31063 1.37285 22.35451 22.51113 22.59918 22.60853 31.47551 31.48302 1-A. 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