Gaussian 09 GINC-KIMIK2031 CBGUSER 000097246 EM64L-G09RevD.01 28-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 240.2224999999999 0 1 AuxInfo=1/0/N:12,11,15,14,13,10,5,6,9,7,8,3,4,1,2/CRV:1.3,3.3,4.3,5.3,8.2,9.2,10.2,11.2,12.1,13.1/rA:19SSO1O1NN2N2N2N2NCC3C3C3C3HHHH/rB:;;;;;s6;;s8;;s1s6;s3s5s11;s1s2s8;s4s5s7;s2s9s10;s11;s5;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6637.inp" -scrdir="/scratch/" chk=000097246.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000097246 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 16 16 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 7 8 8 9 10 10 10 11 11 11 13 13 15 12 14 12 14 17 7 11 14 9 13 15 15 18 19 12 16 1.8258 1.7875 1.6927 1.7153 1.2291 1.232 1.3739 1.3838 1.0156 1.2472 1.4674 1.3761 1.3839 1.2942 1.3158 1.3576 1.0147 1.0147 1.5012 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 12 12 14 7 6 9 8 15 15 18 1 1 1 6 6 12 3 3 5 1 1 2 4 4 5 2 2 9 1 2 5 5 5 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 13 15 14 17 17 11 14 13 15 18 19 19 6 12 16 12 16 16 5 11 11 2 8 8 5 7 7 9 10 10 101.1082 85.7299 123.5168 118.2436 118.2137 122.041 120.4119 110.1671 111.7822 121.8095 121.8134 116.3772 116.4256 108.0455 107.514 111.4614 106.9003 105.9205 123.7811 122.715 113.3857 122.0323 120.4181 117.5496 119.9918 121.6356 118.3442 114.7712 120.1398 125.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 15 15 13 13 14 14 17 17 12 12 17 17 11 7 7 7 6 6 13 9 9 8 8 18 18 19 19 1 1 6 6 16 16 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 12 12 12 12 14 14 14 14 7 11 11 11 14 14 9 13 13 15 15 15 15 15 15 12 12 12 12 12 12 6 12 16 2 8 1 8 9 10 3 11 3 11 4 7 4 7 14 1 12 16 4 5 15 1 2 2 10 2 9 2 9 3 5 3 5 3 5 -59.1313 174.5974 60.6856 150.0149 -29.9974 179.9945 0.0065 -0.0199 179.9985 -176.1902 7.6734 5.6934 -170.443 -168.3336 13.5742 9.7833 -168.3089 -17.6212 -87.0752 37.4701 152.7784 172.8857 -9.0549 -0.0224 -179.9807 0.0075 0.0283 -179.9912 -180.0 0.0205 -0.0224 179.9981 -77.2592 98.9241 153.616 -30.2007 37.7057 -146.111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 114 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 19 19 19 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= 5671 NPrTT= 28766 LenC2= 4896 LenP2D= 15940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.98D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00314 0.00522 0.01147 0.01326 0.01749 0.01983 0.02051 0.02250 0.02297 0.02723 0.02868 0.03669 0.05051 0.05512 0.07214 0.09405 0.12480 0.14280 0.15388 0.15983 0.16803 0.20123 0.21874 0.23087 0.23405 0.24257 0.24985 0.25066 0.25201 0.25893 0.26613 0.27649 0.30324 0.31881 0.32828 0.34052 0.35360 0.38276 0.45087 0.45189 0.45216 0.45949 0.47792 0.49484 0.53963 0.58909 0.66512 0.80154 0.90703 0.93716 RFO step: Lambda=-9.16319606D-08. 1 2 3 0.00134310 0.00000317 0.00000000 0.00000294 0.00000105 0.00000105 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.61867 3.41745 3.46477 3.50953 2.36691 2.35172 2.66470 2.66737 1.94447 2.43942 2.86001 2.84912 2.64889 2.49575 2.52930 2.58656 1.92496 1.91833 2.87443 2.09715 1.69550 1.45861 2.20446 2.03650 2.04175 2.11950 2.11587 1.99574 1.96403 2.05810 2.13708 2.08747 1.83184 1.92175 1.79486 2.08318 1.86790 1.93996 2.12497 2.17975 1.97841 2.09587 2.17938 2.00794 2.14488 2.08918 2.04888 1.99837 2.11741 2.16738 -1.75488 2.26536 0.19671 2.99575 -0.14468 3.13619 -0.00645 0.01096 -3.12457 -3.05517 0.07582 0.05187 -3.10033 -3.11072 0.05470 0.06552 -3.05224 -0.02636 -1.99811 0.16532 2.38611 3.08060 -0.08404 0.00786 3.14146 0.00097 -0.01303 3.12230 3.11553 -0.01939 -0.06143 3.08683 -1.21476 1.93783 2.94929 -0.18131 0.76249 -2.36811 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00004 0.00002 0.00000 0.00001 0.00004 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00056 0.00030 -0.00046 -0.00019 -0.00011 -0.00009 -0.00017 0.00004 0.00000 0.00010 -0.00007 0.00051 0.00037 -0.00013 0.00008 0.00001 -0.00001 -0.00002 -0.00002 0.00007 0.00017 0.00001 0.00014 0.00019 -0.00032 0.00017 -0.00033 -0.00014 -0.00019 -0.00018 0.00011 0.00015 -0.00050 0.00049 0.00010 0.00015 -0.00004 -0.00022 0.00020 -0.00013 -0.00007 0.00009 -0.00033 0.00023 -0.00008 0.00004 0.00005 0.00009 0.00016 -0.00025 0.00092 0.00076 0.00073 0.00025 0.00015 -0.00019 -0.00009 0.00001 -0.00046 -0.00044 -0.00051 -0.00014 -0.00020 0.00000 0.00005 -0.00031 -0.00026 -0.00018 -0.00063 -0.00030 -0.00052 0.00039 0.00034 -0.00015 0.00026 0.00016 0.00007 0.00056 0.00180 0.00128 0.00397 0.00345 0.00041 0.00047 0.00055 0.00062 0.00069 0.00075 0.00003 -0.00013 0.00002 0.00011 0.00006 -0.00001 0.00001 0.00003 0.00001 -0.00006 0.00017 0.00004 -0.00007 0.00005 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00009 -0.00021 -0.00003 0.00000 -0.00003 0.00004 -0.00007 0.00008 -0.00007 0.00009 0.00009 -0.00002 -0.00001 0.00009 -0.00004 0.00010 -0.00002 -0.00008 -0.00003 -0.00008 0.00004 0.00004 -0.00004 -0.00002 0.00005 0.00004 0.00000 -0.00005 -0.00004 -0.00006 0.00010 0.00002 0.00001 0.00001 -0.00004 -0.00038 -0.00033 -0.00002 -0.00023 -0.00062 -0.00059 -0.00051 -0.00018 -0.00010 0.00039 0.00057 -0.00002 0.00016 -0.00019 0.00022 0.00023 0.00011 -0.00001 -0.00018 -0.00044 0.00059 0.00026 0.00042 0.00082 0.00107 0.00065 0.00307 0.00264 0.00026 0.00017 0.00019 0.00010 0.00034 0.00025 -0.00053 0.00018 -0.00044 -0.00008 -0.00005 -0.00009 -0.00017 0.00007 0.00001 0.00004 0.00011 0.00055 0.00030 -0.00008 0.00008 -0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 0.00013 0.00016 -0.00028 0.00009 -0.00025 -0.00021 -0.00010 -0.00010 0.00009 0.00013 -0.00041 0.00045 0.00020 0.00013 -0.00012 -0.00024 0.00012 -0.00009 -0.00003 0.00006 -0.00034 0.00029 -0.00004 0.00004 0.00000 0.00005 0.00010 -0.00015 0.00094 0.00077 0.00073 0.00021 -0.00024 -0.00052 -0.00011 -0.00022 -0.00108 -0.00103 -0.00101 -0.00032 -0.00030 0.00039 0.00062 -0.00033 -0.00010 -0.00038 -0.00041 -0.00006 -0.00041 0.00038 0.00016 -0.00059 0.00084 0.00041 0.00049 0.00138 0.00288 0.00193 0.00704 0.00609 0.00067 0.00065 0.00074 0.00072 0.00103 0.00101 3.61813 3.41763 3.46433 3.50945 2.36686 2.35162 2.66453 2.66744 1.94448 2.43946 2.86011 2.84967 2.64919 2.49567 2.52938 2.58655 1.92495 1.91831 2.87439 2.09713 1.69546 1.45858 2.20459 2.03666 2.04147 2.11959 2.11562 1.99554 1.96393 2.05800 2.13716 2.08761 1.83143 1.92220 1.79505 2.08331 1.86778 1.93972 2.12510 2.17965 1.97838 2.09592 2.17904 2.00822 2.14484 2.08921 2.04888 1.99842 2.11752 2.16724 -1.75395 2.26612 0.19744 2.99596 -0.14492 3.13567 -0.00657 0.01074 -3.12565 -3.05620 0.07481 0.05155 -3.10063 -3.11033 0.05533 0.06518 -3.05235 -0.02674 -1.99852 0.16526 2.38570 3.08098 -0.08388 0.00728 -3.14089 0.00139 -0.01254 3.12368 3.11841 -0.01746 -0.05439 3.09292 -1.21409 1.93847 2.95002 -0.18059 0.76352 -2.36710 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000017 0.006786 0.001343 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.761553e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 4 5 5 5 6 6 7 8 8 9 10 10 10 11 11 11 13 13 15 12 14 12 14 17 7 11 14 9 13 15 15 18 19 12 16 1.9149 1.8084 1.8335 1.8572 1.2525 1.2445 1.4101 1.4115 1.029 1.2909 1.5135 1.5077 1.4017 1.3207 1.3384 1.3687 1.0186 1.0151 1.5211 1.1098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 12 12 14 7 6 9 8 15 15 18 1 1 1 6 6 12 3 3 5 1 1 2 4 4 5 2 2 9 1 2 5 5 5 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 13 15 14 17 17 11 14 13 15 18 19 19 6 12 16 12 16 16 5 11 11 2 8 8 5 7 7 9 10 10 97.1452 83.572 126.306 116.6828 116.9836 121.4384 121.2303 114.3477 112.5308 117.9203 122.4455 119.6035 104.9566 110.1082 102.8377 119.3577 107.0225 111.1514 121.7519 124.8904 113.3546 120.0843 124.8693 115.0464 122.8928 119.701 117.3923 114.4983 121.3188 124.1819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 11 11 15 15 13 13 14 14 17 17 12 12 17 17 11 7 7 7 6 6 13 9 9 8 8 18 18 19 19 1 1 6 6 16 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 12 12 12 12 14 14 14 14 7 11 11 11 14 14 9 13 13 15 15 15 15 15 15 12 12 12 12 12 6 12 16 2 8 1 8 9 10 3 11 3 11 4 7 4 7 14 1 12 16 4 5 15 1 2 2 10 2 9 2 9 3 5 3 5 3 -100.5473 129.7954 11.2706 171.6438 -8.2898 179.6903 -0.3698 0.628 -179.0246 -175.0482 4.3441 2.9721 -177.6357 -178.2312 3.1343 3.7538 -174.8807 -1.5102 -114.4833 9.4722 136.7143 176.5052 -4.8149 0.4505 -180.0078 0.0557 -0.7466 178.8947 178.5069 -1.1109 -3.5196 176.8625 -69.6007 111.0294 168.9816 -10.3884 43.6873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.2224999999999 AuxInfo=1/0/N:12,11,15,14,13,10,5,6,9,7,8,3,4,1,2/CRV:1.3,3.3,4.3,5.3,8.2,9.2,10.2,11.2,12.1,13.1/rA:19SSO1O1NN2N2N2N2NCC3C3C3C3HHHH/rB:;;;;;s6;;s8;;s1s6;s3s5s11;s1s2s8;s4s5s7;s2s9s10;s11;s5;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.044734 0.000000 3.278697 6.274640 0.000000 4.762728 6.793410 4.560001 0.000000 3.479387 6.212728 2.297048 2.266534 0.000000 2.805613 4.572222 3.573208 3.396801 2.674419 0.000000 3.502549 5.239009 4.028981 2.278159 2.370033 1.247222 0.000000 2.685706 2.562593 4.990288 6.378230 5.317878 3.238966 4.346864 0.000000 3.902820 2.562217 6.373012 7.448474 6.610641 4.338886 5.359837 1.383933 0.000000 5.398549 2.669005 8.361216 8.846538 8.373835 6.184443 6.962877 3.542835 2.372386 0.000000 1.825774 4.352778 2.399746 3.954900 2.403866 1.467427 2.377151 2.966756 4.306246 6.261084 0.000000 2.699085 5.613806 1.229132 3.528880 1.373936 2.453334 2.810447 4.415943 5.778882 7.704047 1.501184 0.000000 1.787544 1.692725 4.756046 5.872674 4.911171 3.226283 4.128493 1.294229 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0.01382 0.01501 0.02494 0.00299 0.04845 0.03051 -0.00558 0.02495 0.00226 0.00412 0.00098 -0.00189 -0.00161 -0.02307 0.01328 0.00473 0.00187 0.01021 -0.00022 -0.00339 -0.00253 -0.00678 -0.00099 0.03207 0.04364 -0.03494 0.03596 -0.02412 0.05591 -0.08580 0.12199 0.01082 -0.01210 0.02254 0.00242 -0.01067 0.00785 0.02778 -0.07266 0.00248 0.00458 -0.10239 -0.07882 0.03323 -0.00559 0.02889 0.00186 0.02654 0.01301 0.01409 -0.00566 -0.10243 -0.04186 -0.03112 0.03502 -0.00016 0.12095 -0.13118 0.00809 -0.00718 -0.01959 0.01392 -0.10439 0.06563 -0.05620 0.00247 0.03702 0.02508 -0.03653 -0.00808 0.03114 0.04845 -0.14541 -0.01095 0.02522 -0.05405 0.05227 -0.03243 -0.02402 0.05911 0.09445 -0.04118 -0.02107 0.10096 0.02699 0.19300 0.05829 0.03658 0.25506 0.18078 0.13638 0.16018 0.04355 0.10091 -0.76577 0.31939 0.13246 0.11763 -0.88456 0.01279 -0.01555 0.01415 -0.00144 -0.03539 -0.57714 0.20314 0.31752 0.01380 -0.02175 0.00057 -0.00081 -0.00377 0.00578 0.01953 0.01448 0.00649 0.02135 0.00327 0.00845 -0.00091 0.00683 -0.00038 -0.00003 0.00013 -0.00102 -0.01456 0.01124 0.00194 0.00041 -0.00069 0.00120 0.00421 0.00008 0.00007 -0.00004 0.00000 0.00007 -0.00003 -0.00004 0.00011 0.00017 0.00036 0.00002 0.00022 -0.00106 0.00011 0.00094 0.00120 0.00091 0.00003 0.00109 0.00004 0.00024 0.00010 -0.00004 -0.00014 0.00073 0.00176 -0.00166 0.00000 0.00857 0.00338 0.01077 0.00228 -0.01007 -0.01104 0.00228 0.03799 0.04023 -0.00532 0.02039 -0.06419 0.11986 0.03986 0.00923 0.00599 0.00849 0.00492 0.04271 0.02322 -0.00582 0.02938 0.00478 0.01272 0.00615 0.00069 -0.00120 -0.02229 0.01400 0.00882 0.00218 0.01786 -0.00005 -0.00281 -0.00195 -0.01052 0.00189 0.29219 0.42870 -0.18018 0.20489 -0.29224 0.51150 -0.70283 1.68453 0.19314 0.02174 -0.14535 0.19558 0.20220 -0.01666 -0.70778 0.08357 0.24095 -0.11398 -0.95874 -0.77131 0.16004 0.00426 0.23713 0.19916 0.10087 -0.04416 0.03569 0.11781 -0.18324 -0.27034 -0.04893 -0.01539 0.12495 0.23374 -0.28908 0.00623 -0.01252 -0.02318 0.02557 -0.16919 0.11951 -0.10773 -0.02519 0.09105 0.06604 -0.11760 0.01075 0.03234 0.02489 -0.22918 -0.01308 0.02234 -0.02336 0.03331 0.01541 -0.15378 -0.71369 0.75547 -0.44441 -0.18792 -0.52614 -0.19831 -1.10593 -0.45631 -0.51104 -1.48995 -0.52376 -0.03819 0.26431 -0.23022 -0.19758 1.41675 -1.04293 -0.05080 -0.11020 -0.19331 -0.12533 -0.04723 0.23936 0.22103 0.08530 0.77673 -0.20212 -0.18087 -0.01898 0.03159 -0.00036 -0.09866 0.04380 0.04479 0.03788 -0.01167 -0.11017 0.00462 -0.00708 0.00235 0.05069 -0.03574 0.00042 0.00033 0.01273 -0.00628 0.00375 -0.00613 0.00306 -0.00125 0.00261 -0.02307 0.00227 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74107 1.22730 0.97834 1.00672 1.09700 0.82663 1.78898 1.81068 1.79575 0.21189 0.20843 0.21124 0.58613 0.86395 0.66795 0.25509 0.85459 0.47229 0.74103 1.22736 0.97727 1.00707 1.10168 0.79174 1.79442 1.80473 1.79992 0.21047 0.20890 0.20893 0.66123 0.79328 0.74126 0.30853 0.71676 0.48398 1.13252 0.85914 0.97957 0.84639 1.28792 1.07487 1.02009 0.40288 0.20606 0.34672 1.13254 0.85913 0.98346 0.83480 1.12968 1.21110 1.03366 0.32460 0.32560 0.33020 1.15914 0.83106 0.83937 0.67385 1.03462 0.99133 1.12665 0.25601 0.03376 0.42859 1.16009 0.82989 0.92537 0.78637 1.00027 0.88977 0.93065 0.18275 -0.06003 0.20618 1.15993 0.82994 0.92163 0.75835 0.88168 1.11898 0.89088 0.05261 0.21206 0.17468 1.15994 0.83008 0.90658 0.76123 0.92091 0.92590 1.02393 0.05350 0.24753 0.11183 1.15986 0.83021 0.89922 0.74304 0.87275 0.93279 1.08570 0.06691 0.23218 0.22917 1.15898 0.83146 0.81627 0.70764 0.98527 1.17406 1.01593 0.20853 0.45510 0.22447 1.17423 0.81395 0.72399 0.82259 0.89468 0.87730 0.89475 0.13412 0.20393 0.24426 1.17443 0.81402 0.79192 0.18396 0.89537 0.87212 0.76241 0.12694 0.03270 0.14702 1.17427 0.81407 0.78320 0.57618 0.89625 0.89517 0.88099 0.10628 0.25840 0.13024 1.17439 0.81430 0.80961 0.13536 0.88480 0.86326 0.80880 0.10252 0.15516 0.13800 1.17437 0.81414 0.79253 0.33891 0.88877 0.86379 0.86596 0.04235 0.19351 0.20279 0.50071 0.10042 0.48101 0.14041 0.48431 0.16456 0.49077 0.17384 4.6860 0.2493 2.8963 5.5145 -66.2460 -116.5664 -102.0437 15.4891 9.5498 0.9757 28.7060 -21.6143 -7.0917 15.4891 9.5498 0.9757 124.3345 17.8546 -45.3351 30.3365 36.8343 4.7673 -29.0062 2.3739 -17.6704 6.4362 -3094.8673 -874.6943 -497.3824 408.9422 -7.6654 -34.0295 15.5436 -61.1142 12.1845 -994.6925 -798.3863 -207.6495 -15.8965 -7.7541 15.5617 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.2224999999999 AuxInfo=1/0/N:12,11,15,14,13,10,5,6,9,7,8,3,4,1,2/CRV:1.3,3.3,4.3,5.3,8.2,9.2,10.2,11.2,12.1,13.1/rA:19SSO1O1NN2N2N2N2NCC3C3C3C3HHHH/rB:;;;;;s6;;s8;;s1s6;s3s5s11;s1s2s8;s4s5s7;s2s9s10;s11;s5;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.155352 0.000000 3.374487 5.895441 0.000000 5.281204 8.319730 4.661159 0.000000 3.752200 6.809826 2.327237 2.334307 0.000000 2.730089 5.180424 3.785948 3.545853 2.832066 0.000000 3.675894 6.364698 4.196036 2.383513 2.494735 1.290887 0.000000 2.783088 2.675094 4.309098 6.980068 5.308790 3.693986 4.969149 0.000000 4.027593 2.702219 5.570337 8.341097 6.696587 4.967814 6.254125 1.401730 0.000000 5.577603 2.822264 7.623573 10.404532 8.811674 6.984260 8.266706 3.589385 2.392367 0.000000 1.914917 4.570258 2.462118 4.104555 2.450023 1.513451 2.448457 2.925577 4.319013 6.415724 0.000000 2.825485 5.681979 1.252514 3.646459 1.410098 2.619438 2.947810 4.080189 5.450599 7.562750 1.521081 0.000000 1.808436 1.833478 4.262367 6.727769 5.116698 3.566730 4.789918 1.320692 2.288126 3.812154 2.792639 3.953668 0.000000 4.146489 7.164356 3.644319 1.244475 1.411513 2.440839 1.507688 5.745684 7.113487 9.194947 2.862182 2.517486 5.523638 0.000000 4.247535 1.857165 6.328083 9.051927 7.447301 5.669076 6.951629 2.279055 1.338448 1.368746 5.053180 6.210924 2.459324 7.838541 0.000000 2.417198 4.332062 2.747321 4.991916 3.288982 2.122616 3.216977 2.149440 3.479050 5.736962 1.109767 2.182539 2.505480 3.757122 4.412242 0.000000 4.567874 7.625933 2.535990 2.558237 1.028970 3.858865 3.419554 6.152288 7.526657 9.637901 3.389294 2.085726 5.961306 2.090253 8.280862 4.155479 0.000000 6.278143 3.752929 8.030297 10.889262 9.275681 7.443333 8.731089 3.971064 2.606008 1.018644 6.884564 8.009969 4.473655 9.671519 2.053488 6.084085 10.094273 0.000000 6.010842 2.970667 8.291782 10.996663 9.446934 7.609200 8.870536 4.373992 3.310306 1.015136 7.071008 8.221050 4.346674 9.806419 2.096390 6.495742 10.271404 1.757777 0.000000 1.3813366 0.2128481 0.2083111 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= 164 164 164 165 165 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 5671 NPrTT= 28766 LenC2= 4786 LenP2D= 15487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.12D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 166 166 166 166 166 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1466.53576047888 -1466.48538667746 0.050373801420 -1466.06379260133 0.421594076123 -1466.24012336697 -0.176330765637 -1466.87095994388 -0.630836576912 -1466.83460289300 0.036357050883 -1466.88224873390 -0.047645840896 -1466.89431855258 -0.012069818681 -1466.89450037892 -0.000181826338 -1466.89461878034 -0.000118401425 -1466.89463566120 -0.000016880856 -1466.89464300474 -0.000007343539 -1466.89464511150 -0.000002106760 -1466.89464182450 0.000003286992 -1466.89464134925 0.000000475253 -1466.89464191185 -0.000000562601 -1466.89464211504 -0.000000203191 -1466.89464219359 -0.000000078552 -1466.89464219729 -0.000000003693 -1466.89464219759 -0.000000000306 -1466.89464219761 -0.000000000013 -1466.89464219763 -0.000000000025 -1466.89464220 22 1.463757986143e+03 -5.841243152019e+03 1.720262980365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699029. IVT= 111504 IEndB= 111504 NGot= 939524096 MDV= 823504668 LenX= 823504668 LenY= 823473951 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.84362119e+00 9.80827581e-02 1.13947483e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 8 8 7 7 7 7 7 7 6 6 6 6 6 1 1 1 1 -0.000227730 0.001515523 0.033164212 0.006722749 0.026432213 0.081969694 -0.013926293 -0.038092760 0.000206983 -0.022836568 0.029180173 0.011105620 -0.007364105 -0.008610396 -0.001510346 0.071320717 -0.005460443 -0.021611743 -0.001217792 0.039884112 -0.027476309 0.007407869 -0.008719606 -0.031591714 0.007081324 -0.004740671 -0.037658080 0.020015297 0.007686315 0.002849618 -0.016720249 -0.018292935 -0.030177917 0.009490328 0.000902774 0.010215449 -0.061563306 -0.025040015 -0.002358701 -0.030322769 -0.002654497 0.039606911 0.037546426 0.007986058 -0.022165142 0.007979892 0.001703835 -0.002469328 -0.008955594 -0.001047123 0.001559428 -0.003610964 -0.003175236 -0.005510876 -0.000819232 0.000542680 0.001852239 0.081969694 0.024305224 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1466.94268468871 -1466.94269294583 -0.000008257119 -1466.94269225434 0.000000691487 -1466.94269306007 -0.000000805730 -1466.94269308035 -0.000000020280 -1466.94269308542 -0.000000005070 -1466.94269308609 -0.000000000673 -1466.94269308618 -0.000000000089 -1466.94269308616 0.000000000019 -1466.94269308619 -0.000000000025 -1466.94269309 10 1.462133150384e+03 -5.744002502490e+03 1.672868563379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699029. IVT= 111504 IEndB= 111504 NGot= 939524096 MDV= 823504668 LenX= 823504668 LenY= 823473951 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= 15225 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 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 -88.157966 -88.154379 -18.800096 -18.795205 -14.102122 -14.092569 -14.089999 -14.064616 -14.063919 -14.050625 -10.071611 -10.063953 -10.035386 -10.012243 -10.006848 -7.758788 -7.754559 -5.780580 -5.778368 -5.777257 -5.773084 -5.769295 -5.763105 -1.031055 -1.004862 -0.984807 -0.980054 -0.897229 -0.893305 -0.811875 -0.769550 -0.754678 -0.702661 -0.667564 -0.632503 -0.596812 -0.566797 -0.547022 -0.539424 -0.512845 -0.497980 -0.465689 -0.441668 -0.422637 -0.421830 -0.409827 -0.407063 -0.403695 -0.396855 -0.372025 -0.348827 -0.335597 -0.327324 -0.292892 -0.287862 -0.287300 -0.285197 -0.264500 -0.256833 -0.247434 -0.222580 -0.214352 -0.163484 -0.104502 -0.079119 -0.069107 -0.058528 -0.044114 -0.025895 -0.006190 0.024834 0.027796 0.060224 0.074751 0.084777 0.090448 0.109495 0.135202 0.155000 0.164035 0.170663 0.203068 0.217409 0.232777 0.238891 0.252239 0.261192 0.273722 0.289095 0.292637 0.303024 0.307466 0.314415 0.320291 0.338150 0.345032 0.358642 0.373304 0.398553 0.399345 0.420522 0.439672 0.450637 0.459116 0.460903 0.474794 0.483648 0.489219 0.496341 0.506897 0.515731 0.518341 0.520854 0.537816 0.566472 0.574141 0.578108 0.588223 0.616556 0.626136 0.637003 0.657893 0.666704 0.688047 0.722884 0.733331 0.747575 0.771862 0.779132 0.781283 0.797033 0.813285 0.825593 0.848852 0.868941 0.886277 0.894870 0.906854 0.986559 1.003483 1.023063 1.074227 1.152140 1.217665 1.302797 1.327255 1.344038 1.410479 1.451958 1.601596 1.643164 5.050032 5.055219 5.087070 5.097534 5.121369 5.209253 7.316851 7.448997 22.288142 22.349113 22.383425 22.401611 22.549673 31.284486 31.394915 31.406716 31.423488 31.498887 31.500913 41.479227 41.499418 191.560745 191.709806 121.095994 121.096091 29.116941 29.116872 22.046764 22.043479 22.045573 22.046619 22.047247 22.047454 15.958191 15.956999 15.956928 15.954327 15.954558 18.393001 18.393871 17.455587 17.453161 17.459624 17.461412 17.472471 17.475217 2.282314 2.612458 2.325813 1.934496 2.284946 1.976869 1.979343 2.038422 2.275297 2.331455 1.818980 2.007784 1.910825 1.636944 1.637339 1.628638 1.698911 1.493290 1.590646 1.526879 2.216289 1.629873 1.852938 1.958793 2.400616 1.665330 1.976713 1.436051 1.913853 1.908121 1.960704 2.038508 2.068974 2.191065 1.996156 2.462913 2.194509 2.163311 1.991827 2.241841 2.259974 2.027864 2.078493 2.255335 2.522099 2.135921 2.360474 1.995536 1.995464 2.180493 2.174527 2.373419 1.503756 2.767003 2.097870 1.523504 2.077588 1.607454 2.486188 1.378686 1.792252 2.313966 1.713716 1.450231 1.156386 1.682022 1.746750 1.979955 2.228469 1.465619 1.712733 2.092499 1.787548 2.055107 1.996413 3.195942 2.987076 2.891544 3.348329 2.266057 2.495922 2.425607 3.209487 2.747033 2.561785 2.151946 2.335893 2.577220 2.498233 2.139225 2.167485 2.143862 2.128069 2.244438 2.095257 2.291890 2.212735 2.407502 2.249977 2.341928 2.437386 2.585359 2.498920 2.556100 2.759424 2.706549 2.632109 2.646276 2.647398 2.566392 2.618849 2.681547 3.175890 2.568491 2.858305 2.753481 2.858347 2.649237 3.207294 3.512124 3.467990 3.715372 3.467956 3.548134 4.119609 3.960790 5.094874 5.154233 13.836371 13.888674 13.830169 13.876868 13.878100 13.865686 29.734184 29.798405 57.403403 57.400851 57.404605 57.404865 57.388418 80.098675 80.085119 80.076609 80.077487 80.044039 80.046246 105.846351 105.844037 495.171047 495.334403 1.462133150384D+03 PT2915.400S 2017-06-28T14:39:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O N N N N N N C C C C C H H H H 0.395959 0.421425 -0.156151 -0.164759 -0.374373 0.148698 -0.000723 0.058573 -0.051841 -0.577708 -0.783809 0.199119 -0.515055 0.113788 -0.177101 0.398869 0.378580 0.351125 0.335382 0.00000 -14.09257 -14.09000 -14.06462 -14.06392 -14.05062 -10.07161 -10.06395 -10.03539 -10.01224 -10.00685 -7.75879 -7.75456 -5.78058 -5.77837 -5.77726 -5.77308 -5.76929 -5.76310 -1.03105 -1.00486 -0.98481 -0.98005 -0.89723 -0.89330 -0.81188 -0.76955 -0.75468 -0.70266 -0.66756 -0.63250 -0.59681 -0.56680 -0.54702 -0.53942 -0.51284 -0.49798 -0.46569 -0.44167 -0.42264 -0.42183 -0.40983 -0.40706 -0.40369 -0.39685 -0.37202 -0.34883 -0.33560 -0.32732 -0.29289 -0.28786 -0.28730 -0.28520 -0.26450 -0.25683 -0.24743 -0.22258 -0.21435 -0.16348 -0.10450 -0.07912 -0.06911 -0.05853 -0.04411 -0.02590 -0.00619 0.02483 0.02780 0.06022 0.07475 0.08478 0.09045 0.10950 0.13520 0.15500 0.16403 0.17066 0.20307 0.21741 0.23278 0.23889 0.25224 0.26119 0.27372 0.28909 0.29264 0.30302 0.30747 0.31441 0.32029 0.33815 0.34503 0.35864 0.37330 0.39855 0.39935 0.42052 0.43967 0.45064 0.45912 0.46090 0.47479 0.48365 0.48922 0.49634 0.50690 0.51573 0.51834 0.52085 0.53782 0.56647 0.57414 0.57811 0.58822 0.61656 0.62614 0.63700 0.65789 0.66670 0.68805 0.72288 0.73333 0.74757 0.77186 0.77913 0.78128 0.79703 0.81329 0.82559 0.84885 0.86894 0.88628 0.89487 0.90685 0.98656 1.00348 1.02306 1.07423 1.15214 1.21767 1.30280 1.32726 1.34404 1.41048 1.45196 1.60160 1.64316 5.05003 5.05522 5.08707 5.09753 5.12137 5.20925 7.31685 7.44900 22.28814 22.34911 22.38343 22.40161 22.54967 31.28449 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74112 1.22722 0.97930 1.00613 1.10602 0.84047 1.78754 1.81175 1.79389 0.21236 0.20843 0.21179 0.56266 0.87473 0.63868 0.25922 0.89846 0.48561 0.74111 1.22725 0.97893 1.00649 1.10358 0.84106 1.79059 1.80747 1.79596 0.21169 0.20927 0.21050 0.60260 0.81639 0.67617 0.32878 0.85617 0.52333 1.13257 0.85909 0.98336 0.85228 1.30986 1.05182 0.99982 0.43123 0.19820 0.34797 1.13259 0.85908 0.98688 0.84319 1.07226 1.29162 0.99414 0.22682 0.40911 0.34652 1.15924 0.83102 0.83857 0.70923 0.99435 0.98315 1.13120 0.14713 0.12686 0.46234 1.16031 0.82969 0.93889 0.82118 0.99655 0.99262 0.76278 0.01289 0.14471 0.21813 1.16027 0.82968 0.93600 0.84548 0.87300 1.10383 0.79466 -0.05437 0.30649 0.25190 1.15992 0.83018 0.89874 0.76635 0.95474 0.91537 0.99416 0.13184 0.28083 0.09962 1.15994 0.83016 0.90389 0.75717 0.82079 0.96741 1.07071 0.02377 0.29790 0.23741 1.15901 0.83144 0.81743 0.71884 0.94522 1.20268 1.01649 0.16159 0.50010 0.22342 1.17439 0.81393 0.72132 0.86373 0.91024 0.82078 0.86424 0.19113 0.13857 0.22465 1.17455 0.81410 0.79351 0.21747 0.85558 0.88659 0.73831 0.06101 0.05384 0.15352 1.17453 0.81411 0.78046 0.60009 0.85010 0.85527 0.84600 0.07789 0.27363 0.08125 1.17460 0.81430 0.80953 0.22039 0.87926 0.83173 0.75668 0.04120 0.19858 0.15978 1.17459 0.81418 0.78851 0.38768 0.87455 0.82056 0.81821 -0.01220 0.23248 0.18913 0.48377 0.09705 0.47706 0.15201 0.48233 0.16600 0.48766 0.16957 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O N N N N N N C C C C C H H H H 0.354633 0.272672 -0.166199 -0.162202 -0.383103 0.122243 -0.046946 -0.031752 -0.069158 -0.576235 -0.722971 0.251526 -0.353320 0.113954 -0.087697 0.419184 0.370934 0.351673 0.342764 0.00000 2.55506375e+00 -5.49502342e-01 7.57334499e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4943 -1.3967 1.9250 6.9161 -67.8130 -117.2382 -99.7682 14.7057 3.9389 1.8607 27.1268 -22.2984 -4.8284 14.7057 3.9389 1.8607 286.9597 -35.1716 -72.9317 0.1889 -60.3862 -13.6748 -25.7180 -10.3741 -22.1177 0.7679 -4024.5236 -690.0161 -534.3114 459.2979 -131.6435 81.7471 -2.3952 -127.3961 -10.1376 -1112.6025 -939.5124 -191.4230 17.1985 -56.9349 22.9572 0 -1466.9426931 3.883E-9 2.498E-5 20.168143,-16.578338,-3.589805,10.9333017,2.9284837,1.3833963 C01 [X(C5H4N6O2S2)] 2.5550637 -0.5495023 0.7573345 @ 0.000007497 0.000011993 -0.000028291 -0.000010479 0.000000746 0.000006520 0.000004736 0.000009670 0.000003092 0.000020575 -0.000015504 -0.000007705 0.000059980 -0.000031366 -0.000004586 0.000018352 0.000033070 0.000002710 0.000002617 0.000038491 0.000024037 -0.000045415 0.000000546 -0.000006836 -0.000011419 -0.000036906 -0.000008420 -0.000016540 0.000038749 -0.000019498 0.000011838 -0.000081642 0.000003036 -0.000027583 0.000006885 -0.000034903 0.000044735 0.000015386 -0.000007035 -0.000034986 0.000024189 0.000018879 0.000022538 0.000002147 0.000038612 -0.000034671 0.000002681 0.000017235 -0.000009611 0.000012486 -0.000003153 -0.000003535 0.000014699 -0.000005942 0.000001370 -0.000046319 0.000012248 240.2224999999999 AuxInfo=1/0/N:12,11,15,14,13,10,5,6,9,7,8,3,4,1,2/CRV:1.3,3.3,4.3,5.3,8.2,9.2,10.2,11.2,12.1,13.1/rA:19SSO1O1NN2N2N2N2NCC3C3C3C3HHHH/rB:;;;;;s6;;s8;;s1s6;s3s5s11;s1s2s8;s4s5s7;s2s9s10;s11;s5;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000097246 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H4N6O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.2224999999999 0 1 AuxInfo=1/0/N:12,11,15,14,13,10,5,6,9,7,8,3,4,1,2/CRV:1.3,3.3,4.3,5.3,8.2,9.2,10.2,11.2,12.1,13.1/rA:19SSO1O1NN2N2N2N2NCC3C3C3C3HHHH/rB:;;;;;s6;;s8;;s1s6;s3s5s11;s1s2s8;s4s5s7;s2s9s10;s11;s5;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7706.inp" -scrdir="/scratch/" chk=000097246-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 000097246 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 16 16 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 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 (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| 0.000150 0.000036 0.027406 0.007403 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.020626e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1142.0580962082 174 400 174 62 62 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.2224999999999 AuxInfo=1/0/N:12,11,15,14,13,10,5,6,9,7,8,3,4,1,2/CRV:1.3,3.3,4.3,5.3,8.2,9.2,10.2,11.2,12.1,13.1/rA:19SSO1O1NN2N2N2N2NCC3C3C3C3HHHH/rB:;;;;;s6;;s8;;s1s6;s3s5s11;s1s2s8;s4s5s7;s2s9s10;s11;s5;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.155352 0.000000 3.374487 5.895440 0.000000 5.281204 8.319730 4.661159 0.000000 3.752200 6.809825 2.327237 2.334307 0.000000 2.730089 5.180423 3.785949 3.545854 2.832066 0.000000 3.675893 6.364697 4.196035 2.383513 2.494735 1.290887 0.000000 2.783088 2.675092 4.309098 6.980068 5.308790 3.693987 4.969149 0.000000 4.027594 2.702219 5.570336 8.341097 6.696587 4.967814 6.254124 1.401730 0.000000 5.577604 2.822265 7.623573 10.404532 8.811674 6.984260 8.266706 3.589384 2.392367 0.000000 1.914918 4.570258 2.462118 4.104554 2.450022 1.513451 2.448457 2.925577 4.319013 6.415724 0.000000 2.825485 5.681979 1.252514 3.646459 1.410098 2.619439 2.947809 4.080189 5.450599 7.562750 1.521081 0.000000 1.808437 1.833477 4.262367 6.727770 5.116699 3.566730 4.789918 1.320691 2.288126 3.812153 2.792639 3.953669 0.000000 4.146489 7.164356 3.644319 1.244475 1.411513 2.440840 1.507688 5.745685 7.113487 9.194947 2.862182 2.517486 5.523639 0.000000 4.247535 1.857164 6.328084 9.051928 7.447301 5.669076 6.951629 2.279055 1.338448 1.368746 5.053180 6.210925 2.459324 7.838541 0.000000 2.417199 4.332062 2.747321 4.991916 3.288982 2.122616 3.216977 2.149440 3.479049 5.736962 1.109767 2.182539 2.505480 3.757122 4.412242 0.000000 4.567873 7.625933 2.535991 2.558238 1.028970 3.858867 3.419554 6.152288 7.526657 9.637901 3.389294 2.085726 5.961306 2.090254 8.280862 4.155480 0.000000 6.278143 3.752929 8.030297 10.889262 9.275681 7.443333 8.731089 3.971064 2.606008 1.018644 6.884565 8.009969 4.473655 9.671519 2.053488 6.084085 10.094274 0.000000 6.010842 2.970667 8.291781 10.996662 9.446933 7.609199 8.870535 4.373991 3.310306 1.015136 7.071008 8.221050 4.346673 9.806419 2.096389 6.495742 10.271404 1.757776 0.000000 C5H4N6O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.2224999999999 AuxInfo=1/0/N:12,11,15,14,13,10,5,6,9,7,8,3,4,1,2/CRV:1.3,3.3,4.3,5.3,8.2,9.2,10.2,11.2,12.1,13.1/rA:19SSO1O1NN2N2N2N2NCC3C3C3C3HHHH/rB:;;;;;s6;;s8;;s1s6;s3s5s11;s1s2s8;s4s5s7;s2s9s10;s11;s5;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 1.3813366 0.2128481 0.2083111 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= 5671 NPrTT= 28766 LenC2= 4786 LenP2D= 15487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.12D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 166 166 166 166 166 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1466.58454774064 -1466.48902408214 0.095523658496 -1466.74044074214 -0.251416659996 -1463.66257227689 3.077868465252 -1466.61839490041 -2.955822623522 -1466.49231437007 0.126080530341 -1466.92880470864 -0.436490338572 -1466.94013761763 -0.011332908995 -1466.94190789137 -0.001770273739 -1466.94234839150 -0.000440500126 -1466.94251660245 -0.000168210951 -1466.94255889626 -0.000042293805 -1466.94256383184 -0.000004935585 -1466.94256650404 -0.000002672197 -1466.94268709308 -0.000120589038 -1466.94268636656 0.000000726521 -1466.94268735171 -0.000000985156 -1466.94268736864 -0.000000016933 -1466.94268740260 -0.000000033952 -1466.94268740449 -0.000000001894 -1466.94268740463 -0.000000000138 -1466.94268740467 -0.000000000044 -1466.94268740466 0.000000000009 -1466.94268740 23 1.462133222523e+03 -5.744002781162e+03 1.672868775026e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699309. IVT= 111784 IEndB= 111784 NGot= 939524096 MDV= 823504388 LenX= 823504388 LenY= 823473671 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= 15225 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118593565. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.16D-14 1.67D-09 XBig12= 9.89D+02 1.67D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.16D-14 1.67D-09 XBig12= 3.29D+02 5.65D+00. 57 vectors produced by pass 2 Test12= 1.16D-14 1.67D-09 XBig12= 1.74D+00 1.63D-01. 57 vectors produced by pass 3 Test12= 1.16D-14 1.67D-09 XBig12= 2.92D-03 5.11D-03. 56 vectors produced by pass 4 Test12= 1.16D-14 1.67D-09 XBig12= 1.87D-06 1.50D-04. 22 vectors produced by pass 5 Test12= 1.16D-14 1.67D-09 XBig12= 2.46D-10 1.87D-06. 3 vectors produced by pass 6 Test12= 1.16D-14 1.67D-09 XBig12= 9.63D-14 4.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 309 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.612 -13.731 94.676 3.372 -5.063 101.124 549.475 -68.516 208.168 1.340 -28.787 256.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT756.500S 2017-06-28T14:43:13.000+02:00 -88.15796 -88.15438 -18.80009 -18.79521 -14.10211 -14.09256 -14.08999 -14.06461 -14.06392 -14.05062 -10.07161 -10.06396 -10.03538 -10.01224 -10.00686 -7.75878 -7.75456 -5.78058 -5.77837 -5.77725 -5.77308 -5.76929 -5.76311 -1.03105 -1.00486 -0.98480 -0.98005 -0.89723 -0.89330 -0.81188 -0.76955 -0.75468 -0.70266 -0.66756 -0.63250 -0.59681 -0.56680 -0.54702 -0.53942 -0.51284 -0.49798 -0.46569 -0.44167 -0.42264 -0.42183 -0.40983 -0.40706 -0.40370 -0.39685 -0.37202 -0.34882 -0.33559 -0.32732 -0.29289 -0.28786 -0.28730 -0.28520 -0.26450 -0.25683 -0.24743 -0.22258 -0.21435 -0.16349 -0.10450 -0.07912 -0.06910 -0.05853 -0.04412 -0.02589 -0.00619 0.02484 0.02780 0.06022 0.07475 0.08478 0.09045 0.10949 0.13520 0.15500 0.16402 0.17066 0.20308 0.21743 0.23278 0.23890 0.25225 0.26116 0.27373 0.28911 0.29264 0.30302 0.30746 0.31437 0.32028 0.33814 0.34502 0.35863 0.37327 0.39855 0.39934 0.42051 0.43967 0.45064 0.45911 0.46091 0.47480 0.48365 0.48923 0.49636 0.50691 0.51572 0.51832 0.52085 0.53783 0.56647 0.57415 0.57810 0.58823 0.61656 0.62614 0.63699 0.65790 0.66673 0.68805 0.72287 0.73333 0.74755 0.77186 0.77913 0.78129 0.79703 0.81325 0.82558 0.84884 0.86893 0.88628 0.89486 0.90684 0.98655 1.00351 1.02306 1.07422 1.15213 1.21767 1.30278 1.32725 1.34403 1.41049 1.45196 1.60161 1.64317 5.05003 5.05521 5.08708 5.09753 5.12139 5.20926 7.31686 7.44900 22.28815 22.34911 22.38342 22.40161 22.54966 31.28449 31.39492 31.40672 31.42349 31.49889 31.50092 41.47923 41.49941 191.56075 191.70981 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O N N N N N N C C C C C H H H H 0.354696 0.272751 -0.166193 -0.162191 -0.383108 0.122247 -0.046952 -0.031739 -0.069150 -0.576241 -0.723180 0.251588 -0.353406 0.113993 -0.087718 0.419237 0.370935 0.351671 0.342761 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 S S O O N N N N N N C C C C C 0.354696 0.272751 -0.166193 -0.162191 -0.012173 0.122247 -0.046952 -0.031739 -0.069150 0.118191 -0.303943 0.251588 -0.353406 0.113993 -0.087718 0.00000 -2.59959216e+00 4.05514433e-01 6.94112723e-01 2.78612268e+02 -1.37314988e+01 9.46758225e+01 3.37152959e+00 -5.06313943e+00 1.01123638e+02 -3.3735 0.0006 0.0011 0.0033 4.3272 7.1424 15.2854 18.5983 48.9223 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 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