Gaussian 09 GINC-CN40 U75793757 andres ES64L-G09RevD.01 21-Feb-2019 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RM06 Gen FOpt #p symmetry=none M06 opt=(maxcyc=30) freq integral=ultrafinegrid gen 96.0856 0 1 AuxInfo=1/0/N:2,1,6,5,7,4,8,3/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:14C2C2C3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s4;s5;s6;s3s7;s4;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;; g09 Output=m06_pha.log mem=92GB nprocshared=16 chk=/scratch/u75793757/m06_pha.chk rwf=/scratch_local/m06_pha.rwf NoSave #p symmetry=none M06 opt=(maxcyc=30) freq integral=ultrafinegrid gen 1/6=30,14=-1,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=3,17=6,18=5,40=1/2 3/5=7,11=2,16=1,25=1,30=1,71=1,74=-54,75=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/6=30,14=-1,18=20,19=15,26=4/3(2) 2/9=110,15=3/2 99//99 2/9=110,15=3/2 3/5=7,6=1,11=2,16=1,25=1,30=1,71=1,74=-54,75=-5,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/6=30,14=-1,18=20,19=15,26=4/3(-5) 2/9=110,15=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 andres 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 0.0000000 0.0000000 (Enter /apps/gaussian/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 4 4 5 5 6 6 7 7 8 2 3 14 4 8 5 9 6 10 7 11 8 12 13 1.223 1.4294 1.0735 1.4178 1.4178 1.4003 1.0939 1.4051 1.095 1.4051 1.095 1.4003 1.095 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 3 3 5 4 4 6 5 5 7 6 6 8 3 3 7 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 8 8 5 9 9 6 10 10 7 11 11 8 12 12 7 13 13 120.5 120.4981 119.0019 120.2548 119.0969 120.6483 120.3427 119.5982 120.0591 119.8035 120.0985 120.0981 120.3414 120.0591 119.5995 120.2558 119.0967 120.6476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 2 1 2 1 1 2 1 2 3 14 3 14 9 9 9 9 -1 -1 -2 -2 179.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9843 180.0 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1 1 8 8 1 1 4 4 3 3 9 9 4 4 10 10 5 5 11 11 6 6 12 12 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 9 5 9 7 13 7 13 6 10 6 10 7 11 7 11 8 12 8 12 3 13 3 13 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 100 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. NBasis= 142 RedAO= T EigKep= 3.44D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00453 0.01700 0.01853 0.01897 0.01957 0.01978 0.02021 0.02023 0.02039 0.02054 0.02058 0.04060 0.09486 0.15765 0.16000 0.16000 0.16002 0.16008 0.20896 0.22023 0.22656 0.25870 0.33358 0.34236 0.34243 0.34360 0.34361 0.36588 0.37207 0.40581 0.40731 0.43531 0.44697 0.44995 0.50377 0.95601 RFO step: Lambda= 0.00000000D+00. 1 2 0.00001009 0.00000000 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.28530 2.69675 2.01551 2.64884 2.64884 2.62300 2.05482 2.63087 2.05500 2.63088 2.05503 2.62300 2.05500 2.05482 2.10111 2.10110 2.08098 2.09816 2.07741 2.10761 2.09816 2.08932 2.09571 2.09274 2.09522 2.09522 2.09816 2.09570 2.08932 2.09816 2.07741 2.10761 3.14160 3.14158 3.14159 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 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 2.28530 2.69673 2.01551 2.64884 2.64884 2.62300 2.05483 2.63088 2.05501 2.63088 2.05504 2.62300 2.05501 2.05483 2.10110 2.10109 2.08100 2.09815 2.07741 2.10762 2.09816 2.08933 2.09570 2.09275 2.09522 2.09522 2.09816 2.09569 2.08933 2.09815 2.07741 2.10762 3.14160 3.14159 3.14159 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000002 0.000030 0.000010 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.841026e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 4 4 5 5 6 6 7 7 8 2 3 14 4 8 5 9 6 10 7 11 8 12 13 1.2093 1.4271 1.0666 1.4017 1.4017 1.388 1.0874 1.3922 1.0875 1.3922 1.0875 1.388 1.0875 1.0874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 3 3 5 4 4 6 5 5 7 6 6 8 3 3 7 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 8 8 5 9 9 6 10 10 7 11 11 8 12 12 7 13 13 120.3845 120.3839 119.2316 120.2158 119.0268 120.7574 120.2158 119.7091 120.0751 119.9052 120.0474 120.0474 120.2158 120.075 119.7092 120.2158 119.0268 120.7573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 2 1 2 1 2 1 3 14 3 9 9 9 -1 -1 -2 180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9994 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1 1 8 8 1 1 4 4 3 3 9 9 4 4 10 10 5 5 11 11 6 6 12 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 9 5 9 7 13 7 13 6 10 6 10 7 11 7 11 8 12 8 12 3 13 3 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6-31G(d,p) 0.10000e-02 0.10000e-05 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:2,1,6,5,7,4,8,3/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:14C2C2C3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s4;s5;s6;s3s7;s4;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;; 0.000000 1.223037 0.000000 1.429368 2.652405 0.000000 2.471897 3.586386 1.417780 0.000000 3.751676 4.924660 2.443709 1.400345 0.000000 4.253906 5.476943 2.824538 2.433787 1.405117 0.000000 3.751681 4.924739 2.443736 2.810932 2.431320 1.405116 0.000000 2.471888 3.586484 1.417796 2.443238 2.810903 2.433769 1.400345 0.000000 2.689382 3.553890 2.171466 1.093948 2.172445 3.428714 3.904847 3.431700 0.000000 4.631595 5.741210 3.433730 2.162147 1.095048 2.171383 3.424788 3.905951 2.498888 0.000000 5.348877 6.571914 3.919509 3.425211 2.171740 1.094971 2.171735 3.425195 4.333274 2.502733 0.000000 4.631601 5.741331 3.433763 3.905981 3.424789 2.171382 1.095049 2.162161 4.999892 4.331000 2.502726 0.000000 2.689356 3.554054 2.171479 3.431696 3.904818 3.428696 2.172437 1.093948 4.330249 4.999862 4.333259 2.498897 0.000000 2.296566 1.073529 3.725934 4.610140 5.970771 6.550472 5.971011 4.610443 4.453298 6.747479 7.645443 6.747857 4.453843 0.000000 5.6037763 1.5097928 1.1893525 -10.26200 -10.25478 -10.24850 -0.87052 -0.78834 -0.75894 -0.72416 -0.63208 -0.61708 -0.55424 -0.51555 -0.48276 -0.46617 -0.44196 -0.43196 -0.38904 -0.36871 -0.35917 -0.31702 -0.28347 -0.26605 -0.24123 -0.02689 -0.00219 0.05676 0.09403 0.09672 0.12707 0.14603 0.15920 0.18151 0.18383 0.19412 0.24847 0.29621 0.30030 0.33659 0.34122 0.44398 0.45623 0.50864 0.51010 0.53144 0.54094 0.54621 0.56978 0.57121 0.58788 0.59296 0.60613 0.61622 0.61697 0.65517 0.66822 0.67240 0.72451 0.74820 0.76833 0.77075 0.78254 0.78384 0.80526 0.81568 0.85269 0.88420 0.92480 0.93988 0.99206 1.04487 1.08740 1.10311 1.13279 1.17310 1.18437 1.25152 1.25627 1.26921 1.33082 1.37184 1.37602 1.39064 1.39902 1.40011 1.50953 1.54951 1.56257 1.63248 1.67442 1.73420 1.76941 1.82984 1.84733 1.86287 1.89820 1.90503 1.91518 1.92669 1.94198 1.94523 1.95153 2.01320 2.05964 2.16685 2.17326 2.22333 2.25622 2.27719 2.28304 2.32135 2.35260 2.38140 2.38731 2.40275 2.42083 2.46873 2.47675 2.49968 2.56528 2.56749 2.57878 2.60283 2.67556 2.69154 2.76383 2.82750 2.93907 3.02182 3.08501 3.12191 3.15564 3.19310 3.20124 3.36066 3.36833 3.43624 3.75360 3.89928 -0.0004 0.6414 0.0000 0.6414 -41.4047 -37.2375 -49.5659 0.0023 0.0000 0.0000 1.3313 5.4985 -6.8298 0.0023 0.0000 0.0000 0.0006 -21.0596 0.0000 -0.0109 6.8412 0.0000 -0.0001 0.4067 0.0000 0.0000 -276.0694 -713.1734 -51.1746 -0.0189 0.0000 0.0361 0.0000 0.0000 0.0000 -208.5305 -64.6598 -185.9632 0.0000 0.0000 -0.0067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:2,1,6,5,7,4,8,3/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:14C2C2C3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s4;s5;s6;s3s7;s4;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;; 0.000000 1.209329 0.000000 1.427056 2.636385 0.000000 2.454542 3.557192 1.401703 0.000000 3.724417 4.884391 2.418613 1.388032 0.000000 4.221155 5.430483 2.794098 2.410365 1.392199 0.000000 3.724411 4.884381 2.418613 2.784852 2.410208 1.392200 0.000000 2.454535 3.557179 1.401703 2.418367 2.784851 2.410365 1.388031 0.000000 2.665893 3.521011 2.150871 1.087366 2.157016 3.400511 3.872161 3.399747 0.000000 4.598325 5.695685 3.402480 2.146005 1.087460 2.153644 3.396612 3.872311 2.483077 0.000000 5.308629 6.517958 3.881572 3.395216 2.153361 1.087474 2.153363 3.395216 4.299369 2.481678 0.000000 4.598318 5.695672 3.402480 3.872312 3.396612 2.153644 1.087460 2.146006 4.959615 4.296063 2.481678 0.000000 2.665881 3.520988 2.150870 3.399747 3.872160 3.400510 2.157015 1.087366 4.290464 4.959614 4.299369 2.483078 0.000000 2.275888 1.066559 3.702945 4.574627 5.923824 6.497043 5.923817 4.574618 4.414837 6.695580 7.584517 6.695570 4.414820 0.000000 5.7090808 1.5345304 1.2094462 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 14 MxSgA2= 14. 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. NBasis= 142 RedAO= T EigKep= 3.14D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -307.995329840915 -308.070383987171 -0.075054146256 -308.140524040211 -0.070140053040 -308.142576625023 -0.002052584812 -308.143126270979 -0.000549645956 -308.143164526259 -0.000038255280 -308.143173698239 -0.000009171980 -308.143056725223 0.000116973016 -308.143057061520 -0.000000336297 -308.143057000940 0.000000060580 -308.143057175760 -0.000000174821 -308.143057183524 -0.000000007764 -308.143057183592 -0.000000000068 -308.143057183650 -0.000000000058 -308.143057183654 -0.000000000004 -308.143057184 15 3.057544124222e+02 -1.307450587529e+03 3.969171219311e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=53357559. IVT= 89378 IEndB= 89378 NGot= 12348030976 MDV= 12296394818 LenX= 12296394818 LenY= 12296371877 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.46581393e-04 2.52329584e-01 -2.96248637e-15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.000014843 -0.023195365 0.000000000 -0.000007358 0.021820015 0.000000000 0.000021132 0.011603495 0.000000000 0.008262131 0.002650834 0.000000000 0.006052231 -0.003342853 0.000000000 -0.000001501 -0.007845159 0.000000000 -0.006055406 -0.003346741 0.000000000 -0.008266530 0.002649837 0.000000000 0.004070292 0.002072669 0.000000000 0.004514767 -0.002529339 0.000000000 -0.000000847 -0.005210620 0.000000000 -0.004514772 -0.002530551 0.000000000 -0.004070706 0.002071950 0.000000000 0.000011411 0.005131829 0.000000000 0.023195365 0.006182592 (Enter /apps/gaussian/g09/l716.exe) Closed 1 1 1 -308.144660233708 -308.144672434723 -0.000012201015 -308.144672535307 -0.000000100584 -308.144672621408 -0.000000086102 -308.144672626320 -0.000000004912 -308.144672627723 -0.000000001403 -308.144672627824 -0.000000000101 -308.144672627850 -0.000000000027 -308.144672628 8 3.060833888869e+02 -1.312890372937e+03 3.994470741894e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=53357559. IVT= 89378 IEndB= 89378 NGot= 12348030976 MDV= 12296394818 LenX= 12296394818 LenY= 12296371877 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /apps/gaussian/g09/l716.exe) PT1222.200S 2019-02-21T15:51:47.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C C C H H H H H H 0.254514 -0.531066 -0.015337 -0.103283 -0.127743 -0.112487 -0.127733 -0.103301 0.136192 0.126719 0.125610 0.126721 0.136191 0.215002 0.00000 -10.25764 -10.25071 -10.24420 -0.87685 -0.79130 -0.76226 -0.72697 -0.63320 -0.61976 -0.55692 -0.51755 -0.48208 -0.46973 -0.44336 -0.43371 -0.39311 -0.36832 -0.35920 -0.31890 -0.28528 -0.26742 -0.24287 -0.02315 0.00058 0.06185 0.09883 0.09884 0.13112 0.14819 0.16170 0.18803 0.18847 0.19796 0.25524 0.30246 0.30685 0.34296 0.34698 0.44523 0.45938 0.50869 0.51299 0.54482 0.54612 0.54806 0.57118 0.57334 0.59177 0.59309 0.60657 0.61966 0.62010 0.65643 0.67054 0.68089 0.72650 0.75170 0.77003 0.77355 0.78602 0.79077 0.80686 0.81738 0.85489 0.89208 0.93050 0.94702 0.99818 1.05319 1.09630 1.11011 1.14782 1.18527 1.19338 1.25167 1.25866 1.26900 1.33314 1.37331 1.38398 1.39793 1.40285 1.40327 1.51592 1.54661 1.56189 1.64028 1.67899 1.74857 1.78377 1.84482 1.86156 1.87601 1.91125 1.91277 1.93349 1.93534 1.94908 1.96014 1.96016 2.02815 2.07834 2.17240 2.18697 2.23479 2.27349 2.29354 2.29571 2.33836 2.35787 2.38643 2.39807 2.41014 2.43188 2.47472 2.48723 2.51128 2.57299 2.57857 2.59456 2.62976 2.69268 2.71209 2.79376 2.85374 2.96360 3.05050 3.11566 3.14449 3.18103 3.21066 3.21739 3.39336 3.39483 3.46263 3.79409 3.94551 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C C C H H H H H H 0.282283 -0.562097 -0.010109 -0.101562 -0.126986 -0.111441 -0.126986 -0.101561 0.135067 0.125681 0.124107 0.125681 0.135067 0.212857 0.00000 1.17494128e-05 2.51830049e-01 -2.08721851e-08 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.6401 0.0000 0.6401 -41.4281 -37.4199 -49.2900 0.0002 0.0000 0.0000 1.2846 5.2928 -6.5773 0.0002 0.0000 0.0000 0.0047 -20.4855 0.0000 -0.0008 6.5423 0.0000 0.0015 0.3516 0.0000 0.0000 -272.1507 -707.3076 -50.6695 -0.0190 0.0000 -0.0040 0.0000 0.0000 0.0000 -204.9274 -63.4247 -182.3143 0.0000 0.0000 -0.0064 0 -308.1446726 6.736E-9 2.021E-6 0.9550317,3.9350444,-4.890076,0.0001585,0.,0.0000001 Unknown 0.0000117 0.25183 0. -0.000000507 0.000008078 -0.000000002 -0.000000424 0.000000520 0.000000000 0.000000377 0.000001539 0.000000002 -0.000002284 -0.000000964 0.000000000 0.000001543 -0.000003229 0.000000000 0.000000181 -0.000004205 0.000000001 -0.000001501 -0.000003081 0.000000000 0.000002214 -0.000000965 -0.000000001 -0.000001088 -0.000001280 0.000000000 -0.000001293 0.000002857 0.000000000 0.000000084 0.000003121 0.000000000 0.000001384 0.000002726 0.000000000 0.000001072 -0.000001367 0.000000000 0.000000243 -0.000003750 0.000000001 96.0856 AuxInfo=1/0/N:2,1,6,5,7,4,8,3/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:14C2C2C3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s4;s5;s6;s3s7;s4;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-CN40 U75793757 andres ES64L-G09RevD.01 RM06 Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:2,1,6,5,7,4,8,3/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:14C2C2C3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s4;s5;s6;s3s7;s4;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;; andres Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /apps/gaussian/g09/l101.exe) Structure from the checkpoint file: "/scratch/u75793757/m06_pha.chk" Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 4 4 5 5 6 6 7 7 8 2 3 14 4 8 5 9 6 10 7 11 8 12 13 1.2093 1.4271 1.0666 1.4017 1.4017 1.388 1.0874 1.3922 1.0875 1.3922 1.0875 1.388 1.0875 1.0874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 4 3 3 5 4 4 6 5 5 7 6 6 8 3 3 7 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 8 8 5 9 9 6 10 10 7 11 11 8 12 12 7 13 13 120.3845 120.3839 119.2316 120.2158 119.0268 120.7574 120.2158 119.7091 120.0751 119.9052 120.0474 120.0474 120.2158 120.075 119.7092 120.2158 119.0268 120.7573 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 2 1 2 1 1 2 1 2 3 14 3 14 9 9 9 9 -1 -1 -2 -2 180.0002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9994 180.0 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1 1 8 8 1 1 4 4 3 3 9 9 4 4 10 10 5 5 11 11 6 6 12 12 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 9 5 9 7 13 7 13 6 10 6 10 7 11 7 11 8 12 8 12 3 13 3 13 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 -180.0 0.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Red2BG is reusing G-inverse. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.01567 0.01686 0.01710 0.01846 0.02323 0.02367 0.02618 0.02689 0.02743 0.03017 0.04068 0.07404 0.09176 0.10472 0.10822 0.11231 0.11810 0.12175 0.15780 0.18617 0.18893 0.18985 0.29542 0.35608 0.35689 0.35934 0.35985 0.36071 0.37652 0.41151 0.42758 0.43767 0.47884 0.48561 0.52580 1.09551 Angle between quadratic step and forces= 31.80 degrees. 1 2 0.00001318 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.28530 2.69675 2.01551 2.64884 2.64884 2.62300 2.05482 2.63087 2.05500 2.63088 2.05503 2.62300 2.05500 2.05482 2.10111 2.10110 2.08098 2.09816 2.07741 2.10761 2.09816 2.08932 2.09571 2.09274 2.09522 2.09522 2.09816 2.09570 2.08932 2.09816 2.07741 2.10761 3.14160 3.14158 3.14159 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 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 0.00000 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 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 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 2.28530 2.69674 2.01551 2.64884 2.64884 2.62300 2.05483 2.63088 2.05501 2.63088 2.05504 2.62300 2.05501 2.05483 2.10109 2.10108 2.08101 2.09815 2.07741 2.10763 2.09816 2.08934 2.09569 2.09275 2.09521 2.09522 2.09816 2.09569 2.08934 2.09815 2.07741 2.10763 3.14160 3.14159 3.14159 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000002 0.000041 0.000013 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.421359e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 4 4 5 5 6 6 7 7 8 2 3 14 4 8 5 9 6 10 7 11 8 12 13 1.2093 1.4271 1.0666 1.4017 1.4017 1.388 1.0874 1.3922 1.0875 1.3922 1.0875 1.388 1.0875 1.0874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 3 3 5 4 4 6 5 5 7 6 6 8 3 3 7 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 8 8 5 9 9 6 10 10 7 11 11 8 12 12 7 13 13 120.3845 120.3839 119.2316 120.2158 119.0268 120.7574 120.2158 119.7091 120.0751 119.9052 120.0474 120.0474 120.2158 120.075 119.7092 120.2158 119.0268 120.7573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 2 1 2 1 2 1 3 14 3 9 9 9 -1 -1 -2 180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9994 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1 1 8 8 1 1 4 4 3 3 9 9 4 4 10 10 5 5 11 11 6 6 12 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 9 5 9 7 13 7 13 6 10 6 10 7 11 7 11 8 12 8 12 3 13 3 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.209329 0.000000 1.427056 2.636385 0.000000 2.454542 3.557192 1.401703 0.000000 3.724417 4.884391 2.418613 1.388032 0.000000 4.221155 5.430483 2.794098 2.410365 1.392199 0.000000 3.724411 4.884381 2.418613 2.784852 2.410208 1.392200 0.000000 2.454535 3.557179 1.401703 2.418367 2.784851 2.410365 1.388031 0.000000 2.665893 3.521011 2.150871 1.087366 2.157016 3.400511 3.872161 3.399747 0.000000 4.598325 5.695685 3.402480 2.146005 1.087460 2.153644 3.396612 3.872311 2.483077 0.000000 5.308629 6.517958 3.881572 3.395216 2.153361 1.087474 2.153363 3.395216 4.299369 2.481678 0.000000 4.598318 5.695672 3.402480 3.872312 3.396612 2.153644 1.087460 2.146006 4.959615 4.296063 2.481678 0.000000 2.665881 3.520988 2.150870 3.399747 3.872160 3.400510 2.157015 1.087366 4.290464 4.959614 4.299369 2.483078 0.000000 2.275888 1.066559 3.702945 4.574627 5.923824 6.497043 5.923817 4.574618 4.414837 6.695580 7.584517 6.695570 4.414820 0.000000 5.7090808 1.5345304 1.2094462 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. NBasis= 142 RedAO= T EigKep= 3.14D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -308.144672627852 -308.144672628 1 3.060833907462e+02 -1.312890368533e+03 3.994470679256e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=53357559. IVT= 89378 IEndB= 89378 NGot= 12348030976 MDV= 12296394818 LenX= 12296394818 LenY= 12296371877 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 12348030690 using IRadAn= 1. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=53273927. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 6.90D-15 2.22D-09 XBig12= 1.68D+02 9.85D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.90D-15 2.22D-09 XBig12= 2.08D+01 1.17D+00. 42 vectors produced by pass 2 Test12= 6.90D-15 2.22D-09 XBig12= 5.89D-01 1.53D-01. 42 vectors produced by pass 3 Test12= 6.90D-15 2.22D-09 XBig12= 4.68D-03 2.37D-02. 42 vectors produced by pass 4 Test12= 6.90D-15 2.22D-09 XBig12= 3.01D-05 7.38D-04. 41 vectors produced by pass 5 Test12= 6.90D-15 2.22D-09 XBig12= 6.81D-08 4.78D-05. 16 vectors produced by pass 6 Test12= 6.90D-15 2.22D-09 XBig12= 8.74D-11 1.90D-06. 2 vectors produced by pass 7 Test12= 6.90D-15 2.22D-09 XBig12= 1.31D-13 5.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 269 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.685 0.003 130.641 0.000 0.000 27.122 121.604 0.004 202.592 0.000 0.000 39.523 (Enter /apps/gaussian/g09/l716.exe) PT981.800S 2019-02-21T15:52:51.000+01:00 -10.25764 -10.25071 -10.24420 -0.87685 -0.79130 -0.76226 -0.72697 -0.63320 -0.61976 -0.55692 -0.51755 -0.48208 -0.46973 -0.44336 -0.43371 -0.39311 -0.36832 -0.35920 -0.31890 -0.28528 -0.26742 -0.24287 -0.02316 0.00058 0.06185 0.09883 0.09884 0.13112 0.14819 0.16170 0.18803 0.18847 0.19796 0.25524 0.30246 0.30685 0.34296 0.34698 0.44523 0.45938 0.50869 0.51299 0.54482 0.54612 0.54806 0.57118 0.57334 0.59177 0.59309 0.60657 0.61966 0.62010 0.65643 0.67054 0.68089 0.72650 0.75170 0.77003 0.77355 0.78602 0.79077 0.80686 0.81738 0.85489 0.89208 0.93050 0.94702 0.99818 1.05319 1.09630 1.11011 1.14782 1.18527 1.19338 1.25167 1.25866 1.26900 1.33314 1.37331 1.38398 1.39793 1.40285 1.40327 1.51592 1.54661 1.56189 1.64028 1.67899 1.74857 1.78377 1.84482 1.86156 1.87601 1.91125 1.91277 1.93349 1.93534 1.94908 1.96014 1.96016 2.02815 2.07834 2.17240 2.18697 2.23479 2.27349 2.29354 2.29571 2.33836 2.35787 2.38643 2.39807 2.41014 2.43188 2.47472 2.48723 2.51128 2.57299 2.57857 2.59456 2.62976 2.69268 2.71209 2.79376 2.85374 2.96360 3.05050 3.11566 3.14449 3.18103 3.21066 3.21739 3.39336 3.39483 3.46263 3.79409 3.94551 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C C C H H H H H H 0.282283 -0.562097 -0.010110 -0.101562 -0.126986 -0.111441 -0.126987 -0.101561 0.135067 0.125681 0.124107 0.125681 0.135067 0.212857 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C 0.282283 -0.349240 -0.010110 0.033505 -0.001305 0.012666 -0.001306 0.033506 0.00000 1.16138595e-05 2.51830279e-01 -2.08675346e-08 7.66845658e+01 2.85931688e-03 1.30641446e+02 1.64119440e-08 -8.11519169e-08 2.71217064e+01 -37.4203 -10.4833 -0.0016 0.0006 0.0016 4.3017 145.8530 152.4952 378.7965 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 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 145.8530 152.2444 378.7965 407.5904 467.5410 535.3539 565.7688 623.7579 627.8346 665.8045 701.0377 771.8380 775.5688 853.7775 926.4037 970.4455 995.3215 1009.8986 1052.6224 1097.0741 1161.8753 1180.8597 1234.8818 1314.1794 1366.6307 1474.2117 1522.9789 1642.4690 1673.3076 2233.5166 3174.1322 3182.3432 3189.6752 3196.9303 3201.9951 3472.2671 4.0168 3.8810 3.9429 2.9805 7.0079 6.6460 3.7459 1.2628 6.1487 1.2387 1.9542 1.7901 5.5775 1.2480 1.3951 1.3509 1.2597 5.8106 2.0777 1.4356 1.0780 1.1130 3.5513 1.4013 5.9753 2.4903 2.5179 6.2716 6.3531 6.0346 1.0845 1.0881 1.0923 1.0963 1.0998 1.1623 0.0503 0.0530 0.3333 0.2917 0.9026 1.1223 0.7065 0.2895 1.4280 0.3235 0.5659 0.6283 1.9767 0.5360 0.7054 0.7496 0.7353 3.4916 1.3564 1.0180 0.8574 0.9144 3.1907 1.4259 6.5753 3.1887 3.4410 9.9683 10.4806 17.7369 6.4377 6.4923 6.5479 6.6013 6.6435 8.2562 0.9517 0.5618 1.7154 0.0000 0.3399 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