Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 3-Aug-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 11 11 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt freq scrf=(solvent=diethylether) nosymm def2svp wb97xd 60.0535 0 1 AuxInfo=1/0/N:2,5,8,1,11/E:(1,2,3)(4,5)/rA:11CCHHCHHCHHC/rB:s1;s2;s2;s1;s5;s5;s1;s8;s8;s1s2s5s8;/rC:;;;;;;;;;;; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/BCB/wB97XD/prop.log chk=prop.chk # opt freq scrf=(solvent=diethylether) nosymm def2svp wb97xd 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=43,7=101,11=2,25=1,30=1,70=2201,71=1,72=8,74=-58/1,2,3 4//1 5/5=2,38=5,53=8/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=8,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=8/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 2 2 5 5 5 8 8 8 2 5 8 11 3 4 11 6 7 11 9 10 11 1.5482 1.5482 1.5482 1.6163 1.089 1.089 1.5482 1.089 1.089 1.5482 1.089 1.089 1.5482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 3 3 4 1 1 6 6 7 1 1 9 9 10 2 2 5 1 1 1 2 2 2 2 2 5 5 5 5 5 8 8 8 8 8 11 11 11 5 8 8 3 4 4 11 11 6 7 7 11 11 9 10 10 11 11 5 8 8 95.2379 95.2379 95.2379 119.2896 119.2896 110.0015 119.2896 119.2896 119.2896 119.2896 110.0015 119.2896 119.2896 119.2896 119.2896 110.0015 119.2896 119.2896 95.2379 95.2379 95.2379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 2 2 8 8 2 2 5 5 3 3 4 4 6 6 7 7 9 9 10 10 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 8 8 8 8 2 2 2 2 5 5 5 5 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 3 4 3 4 6 7 6 7 9 10 9 10 5 8 5 8 2 8 2 8 2 5 2 5 62.1939 -157.9598 157.9598 -62.1939 157.9598 -62.1939 62.1939 -157.9598 62.1939 -157.9598 157.9598 -62.1939 -62.1939 -157.9598 157.9598 62.1939 -157.9598 -62.1939 62.1939 157.9598 -62.1939 -157.9598 157.9598 62.1939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 11 1.00e+00 60 F Berny optimization. local minimum Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02692 0.02692 0.02804 0.02804 0.02804 0.02804 0.04204 0.04204 0.06885 0.07200 0.10574 0.10575 0.15069 0.15069 0.16773 0.17408 0.24160 0.24160 0.26199 0.26199 0.29032 0.34925 0.34925 0.34925 0.34925 0.34925 0.36009 -5.37498604e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.85634 2.85636 2.85636 2.91725 2.06696 2.06696 2.85634 2.06696 2.06697 2.85636 2.06697 2.06696 2.85636 1.67984 1.67984 1.67987 2.05148 2.05148 2.00595 2.05148 2.05148 2.05149 2.05145 2.00599 2.05149 2.05145 2.05145 2.05149 2.00599 2.05145 2.05149 1.67984 1.67984 1.67987 1.03908 -2.73233 2.73233 -1.03908 2.73233 -1.03905 1.03911 -2.73228 1.03905 -2.73233 2.73228 -1.03911 -1.03908 -2.73233 2.73233 1.03908 -2.73233 -1.03911 1.03905 2.73228 -1.03905 -2.73228 2.73233 1.03911 0.00013 0.00013 0.00013 0.00009 -0.00002 -0.00002 0.00013 -0.00002 -0.00002 0.00013 -0.00002 -0.00002 0.00013 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00028 -0.00022 -0.00022 -0.00000 -0.00022 -0.00022 -0.00000 -0.00022 -0.00022 -0.00000 0.00007 0.00007 0.00007 -0.00006 -0.00006 0.00018 -0.00006 -0.00006 -0.00006 -0.00006 0.00018 -0.00006 -0.00006 -0.00006 -0.00006 0.00018 -0.00006 -0.00006 0.00007 0.00007 0.00007 -0.00013 0.00004 -0.00004 0.00013 -0.00004 0.00013 -0.00013 0.00004 -0.00013 0.00004 -0.00004 0.00013 0.00013 0.00004 -0.00004 -0.00013 0.00004 0.00013 -0.00013 -0.00004 0.00013 0.00004 -0.00004 -0.00013 0.00046 0.00046 0.00046 0.00057 0.00014 0.00014 0.00046 0.00014 0.00014 0.00046 0.00014 0.00014 0.00046 -0.00003 -0.00003 -0.00003 -0.00012 -0.00012 0.00027 -0.00012 -0.00012 -0.00012 -0.00012 0.00028 -0.00012 -0.00012 -0.00012 -0.00012 0.00028 -0.00012 -0.00012 -0.00003 -0.00003 -0.00003 -0.00006 0.00010 -0.00010 0.00006 -0.00010 0.00006 -0.00006 0.00010 -0.00006 0.00010 -0.00010 0.00006 0.00006 0.00010 -0.00010 -0.00006 0.00010 0.00006 -0.00006 -0.00010 0.00006 0.00010 -0.00010 -0.00006 0.00045 0.00045 0.00045 0.00030 -0.00008 -0.00008 0.00045 -0.00008 -0.00008 0.00045 -0.00008 -0.00008 0.00045 0.00005 0.00005 0.00004 -0.00017 -0.00017 0.00045 -0.00017 -0.00017 -0.00017 -0.00018 0.00046 -0.00017 -0.00018 -0.00018 -0.00017 0.00046 -0.00018 -0.00017 0.00005 0.00005 0.00004 -0.00019 0.00014 -0.00014 0.00019 -0.00014 0.00020 -0.00019 0.00014 -0.00020 0.00014 -0.00014 0.00019 0.00019 0.00014 -0.00014 -0.00019 0.00014 0.00019 -0.00020 -0.00014 0.00020 0.00014 -0.00014 -0.00019 2.85680 2.85681 2.85681 2.91755 2.06688 2.06688 2.85680 2.06688 2.06689 2.85681 2.06689 2.06688 2.85681 1.67989 1.67989 1.67992 2.05131 2.05131 2.00640 2.05131 2.05131 2.05131 2.05127 2.00645 2.05131 2.05127 2.05127 2.05131 2.00645 2.05127 2.05131 1.67989 1.67989 1.67992 1.03889 -2.73220 2.73220 -1.03889 2.73220 -1.03886 1.03891 -2.73214 1.03886 -2.73220 2.73214 -1.03891 -1.03889 -2.73220 2.73220 1.03889 -2.73220 -1.03891 1.03886 2.73214 -1.03886 -2.73214 2.73220 1.03891 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000046 0.000439 0.000119 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.687392e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 2 2 5 5 5 8 8 8 2 5 8 11 3 4 11 6 7 11 9 10 11 1.5115 1.5115 1.5115 1.5437 1.0938 1.0938 1.5115 1.0938 1.0938 1.5115 1.0938 1.0938 1.5115 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 5 1 1 3 3 4 1 1 6 6 7 1 1 9 9 10 2 2 5 1 1 1 2 2 2 2 2 5 5 5 5 5 8 8 8 8 8 11 11 11 5 8 8 3 4 4 11 11 6 7 7 11 11 9 10 10 11 11 5 8 8 96.2479 96.2479 96.2496 117.5414 117.5414 114.9323 117.5414 117.5414 117.5415 117.5394 114.9347 117.5415 117.5394 117.5394 117.5415 114.9347 117.5394 117.5415 96.2479 96.2479 96.2496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 8 2 2 8 8 2 2 5 5 3 3 4 4 6 6 7 7 9 9 10 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 8 8 8 2 2 2 2 5 5 5 5 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 3 4 3 4 6 7 6 7 9 10 9 10 5 8 5 8 2 8 2 8 2 5 2 59.535 -156.5512 156.5512 -59.535 156.5511 -59.5334 59.5364 -156.5481 59.5334 -156.5511 156.5481 -59.5364 -59.535 -156.5512 156.5512 59.535 -156.5511 -59.5364 59.5334 156.5481 -59.5334 -156.5481 156.5511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 60.0535 AuxInfo=1/0/N:2,5,8,1,11/E:(1,2,3)(4,5)/rA:11CCHHCHHCHHC/rB:s1;s2;s2;s1;s5;s5;s1;s8;s8;s1s2s5s8;/rC:;;;;;;;;;;; 0.000000 1.548196 0.000000 2.287485 1.089029 0.000000 2.287485 1.089029 1.784178 0.000000 1.548196 2.287238 2.617549 3.306418 0.000000 2.287485 3.306418 3.706547 4.261217 1.089029 0.000000 2.287485 2.617549 2.477039 3.706547 1.089029 1.784178 0.000000 1.548196 2.287238 3.306418 2.617549 2.287238 2.617549 3.306418 0.000000 2.287485 2.617549 3.706547 2.477039 3.306418 3.706547 4.261217 1.089029 0.000000 2.287485 3.306418 4.261217 3.706547 2.617549 2.477039 3.706547 1.089029 1.784178 0.000000 1.616282 1.548196 2.287485 2.287485 1.548196 2.287485 2.287485 1.548196 2.287485 2.287485 0.000000 8.2972889 8.2972889 5.5861830 -1.05577 -0.78885 -0.78885 -0.66389 -0.61762 -0.56519 -0.56518 -0.46386 -0.45401 -0.45401 -0.40680 -0.40680 -0.34624 0.06466 0.15289 0.19153 0.19153 0.20102 0.20102 0.23219 0.23219 0.24773 0.26021 0.27052 0.33165 0.33165 0.49545 0.49546 0.53598 0.55347 0.55348 0.60583 0.62822 0.65567 0.65567 0.69076 0.70760 0.70760 0.72241 0.73218 0.73218 0.73426 0.78126 0.78126 0.79633 0.79634 0.80968 0.87532 0.90235 0.90236 1.11901 1.29292 1.34069 1.34069 1.47883 1.54439 1.54439 1.58942 1.58942 1.63291 1.70853 1.70854 1.71836 1.77566 1.89314 1.89314 1.89656 1.91842 1.91842 1.99931 1.99931 2.04758 2.04758 2.07458 2.25191 2.26030 2.26030 2.30458 2.33751 2.39520 2.39521 2.52392 2.52392 2.69117 2.69544 2.69544 2.71702 2.84591 2.84591 2.92698 2.92698 2.96988 3.04779 3.15425 3.15426 0.0000 -0.0001 -0.0000 0.0001 -26.8821 -26.8814 -36.9615 0.0000 -0.0000 0.0000 3.3596 3.3602 -6.7198 0.0000 -0.0000 0.0000 -0.0000 0.1771 -0.0000 -0.0000 -0.1781 -0.0000 0.0000 0.0003 -0.0000 0.0000 -151.4517 -151.4482 -92.8967 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -50.4830 -45.0006 -45.0001 0.0000 -0.0000 0.0000 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:2,5,8,1,11/E:(1,2,3)(4,5)/rA:11CCHHCHHCHHC/rB:s1;s2;s2;s1;s5;s5;s1;s8;s8;s1s2s5s8;/rC:;;;;;;;;;;; 0.000000 1.511513 0.000000 2.238291 1.093787 0.000000 2.238291 1.093787 1.844286 0.000000 1.511520 2.250921 2.545714 3.260685 0.000000 2.238302 3.260687 3.639015 4.191929 1.093789 0.000000 2.238282 2.545680 2.347570 3.638979 1.093794 1.844319 0.000000 1.511520 2.250921 3.260685 2.545714 2.250958 2.545773 3.260705 0.000000 2.238282 2.545680 3.638979 2.347570 3.260705 3.639076 4.191910 1.093794 0.000000 2.238302 3.260687 4.191929 3.639015 2.545773 2.347705 3.639076 1.093789 1.844319 0.000000 1.543742 1.511513 2.238291 2.238291 1.511520 2.238302 2.238282 1.511520 2.238282 2.238302 0.000000 8.7067679 8.7065348 5.7762456 1 2 3 4 5 6 7 8 9 10 11 6 6 1 1 6 1 1 6 1 1 6 0.000000000 0.000000944 -0.037768495 -0.000000000 -0.022628612 -0.000000000 -0.007889120 -0.003854163 0.000000000 0.007889120 -0.003854163 0.000000000 0.019594165 0.011316285 0.000000000 0.007281986 -0.004910086 -0.000000000 -0.000611456 0.008761326 -0.000000000 -0.019594165 0.011316285 -0.000000000 0.000611456 0.008761326 0.000000000 -0.007281986 -0.004910086 0.000000000 -0.000000000 0.000000944 0.037768495 0.037768495 0.012125204 8 -193.809781014 PT698.400S Thu Aug 3 20:11:27 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C C H H C H H C H H C -0.084083 -0.089870 0.072957 0.072957 -0.089880 0.072973 0.072967 -0.089880 0.072967 0.072973 -0.084083 -0.00000 -1.08646 -0.79746 -0.79746 -0.66124 -0.61685 -0.57033 -0.57033 -0.46646 -0.45903 -0.45903 -0.41001 -0.41001 -0.34542 0.08224 0.14890 0.18840 0.18842 0.20822 0.20823 0.24603 0.24603 0.26423 0.27080 0.27366 0.34493 0.34493 0.49392 0.49392 0.54171 0.54735 0.54735 0.61270 0.65978 0.67374 0.67374 0.70720 0.71573 0.71574 0.72628 0.72858 0.72859 0.73187 0.78838 0.78838 0.79879 0.79880 0.82333 0.86906 0.90506 0.90509 1.16582 1.28429 1.34247 1.34248 1.44288 1.55515 1.55516 1.61477 1.61477 1.64234 1.67869 1.68563 1.68564 1.78157 1.89095 1.89097 1.92322 1.92323 1.94818 2.00784 2.00786 2.08094 2.08095 2.10548 2.27009 2.27168 2.27169 2.34985 2.35065 2.44197 2.44197 2.55716 2.55718 2.64951 2.67689 2.67691 2.78998 2.87578 2.87579 2.94012 2.98281 2.98281 3.09291 3.14331 3.14333 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C C H H C H H C H H C -0.065999 -0.101393 0.072682 0.072682 -0.101402 0.072680 0.072735 -0.101402 0.072735 0.072680 -0.065999 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0004 -0.0000 0.0004 -26.9925 -26.9941 -36.6732 0.0000 -0.0000 0.0000 3.2274 3.2258 -6.4533 0.0000 -0.0000 0.0000 0.0000 -1.0617 -0.0000 0.0000 1.0636 -0.0000 0.0000 0.0009 -0.0000 0.0000 -149.2992 -149.3045 -87.4927 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -49.7676 -43.3116 -43.3113 0.0000 0.0000 -0.0000 0 -193.809781 5.466E-9 1.211E-4 2.399502,2.3983314,-4.7978334,0.,0.,0. CS [SG(C3H6),X(C2)] 0. 0.0001406 0. 0.000000000 0.000000973 0.000236737 -0.000000000 0.000341777 -0.000000000 -0.000013722 -0.000052288 0.000000000 0.000013722 -0.000052288 -0.000000000 -0.000297024 -0.000173555 0.000000000 0.000052647 0.000015182 0.000000000 0.000039672 0.000038800 -0.000000000 0.000297024 -0.000173555 -0.000000000 -0.000039672 0.000038800 0.000000000 -0.000052647 0.000015182 0.000000000 0.000000000 0.000000973 -0.000236737 60.0535 AuxInfo=1/0/N:2,5,8,1,11/E:(1,2,3)(4,5)/rA:11CCHHCHHCHHC/rB:s1;s2;s2;s1;s5;s5;s1;s8;s8;s1s2s5s8;/rC:;;;;;;;;;;; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:2,5,8,1,11/E:(1,2,3)(4,5)/rA:11CCHHCHHCHHC/rB:s1;s2;s2;s1;s5;s5;s1;s8;s8;s1s2s5s8;/rC:;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 2 2 5 5 5 8 8 8 2 5 8 11 3 4 11 6 7 11 9 10 11 1.5115 1.5115 1.5115 1.5437 1.0938 1.0938 1.5115 1.0938 1.0938 1.5115 1.0938 1.0938 1.5115 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 A19 A20 A21 2 2 5 1 1 3 3 4 1 1 6 6 7 1 1 9 9 10 2 2 5 1 1 1 2 2 2 2 2 5 5 5 5 5 8 8 8 8 8 11 11 11 5 8 8 3 4 4 11 11 6 7 7 11 11 9 10 10 11 11 5 8 8 96.2479 96.2479 96.2496 117.5414 117.5414 114.9323 117.5414 117.5414 117.5415 117.5394 114.9347 117.5415 117.5394 117.5394 117.5415 114.9347 117.5394 117.5415 96.2479 96.2479 96.2496 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 5 5 8 8 2 2 8 8 2 2 5 5 3 3 4 4 6 6 7 7 9 9 10 10 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 8 8 8 8 2 2 2 2 5 5 5 5 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 3 4 3 4 6 7 6 7 9 10 9 10 5 8 5 8 2 8 2 8 2 5 2 5 59.535 -156.5512 156.5512 -59.535 156.5511 -59.5334 59.5364 -156.5481 59.5334 -156.5511 156.5481 -59.5364 -59.535 -156.5512 156.5512 59.535 -156.5511 -59.5364 59.5334 156.5481 -59.5334 -156.5481 156.5511 59.5364 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 Berny optimization. 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. 0.03107 0.03109 0.03326 0.03332 0.03390 0.03402 0.03818 0.04133 0.04140 0.06008 0.06112 0.06113 0.07068 0.13451 0.16020 0.16022 0.17231 0.17231 0.28772 0.28775 0.30740 0.35976 0.36003 0.36019 0.36216 0.36235 0.36248 Angle between quadratic step and forces= 37.23 degrees. 1 2 0.00018009 0.00000004 0.00000005 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.85634 2.85636 2.85636 2.91725 2.06696 2.06696 2.85634 2.06696 2.06697 2.85636 2.06697 2.06696 2.85636 1.67984 1.67984 1.67987 2.05148 2.05148 2.00595 2.05148 2.05148 2.05149 2.05145 2.00599 2.05149 2.05145 2.05145 2.05149 2.00599 2.05145 2.05149 1.67984 1.67984 1.67987 1.03908 -2.73233 2.73233 -1.03908 2.73233 -1.03905 1.03911 -2.73228 1.03905 -2.73233 2.73228 -1.03911 -1.03908 -2.73233 2.73233 1.03908 -2.73233 -1.03911 1.03905 2.73228 -1.03905 -2.73228 2.73233 1.03911 0.00013 0.00013 0.00013 0.00009 -0.00002 -0.00002 0.00013 -0.00002 -0.00002 0.00013 -0.00002 -0.00002 0.00013 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00052 0.00052 0.00052 0.00051 -0.00006 -0.00006 0.00052 -0.00007 -0.00007 0.00052 -0.00007 -0.00007 0.00052 0.00001 0.00001 0.00000 -0.00030 -0.00030 0.00075 -0.00030 -0.00030 -0.00030 -0.00031 0.00076 -0.00030 -0.00031 -0.00031 -0.00030 0.00076 -0.00031 -0.00030 0.00001 0.00001 0.00000 -0.00025 0.00024 -0.00024 0.00025 -0.00024 0.00026 -0.00025 0.00025 -0.00026 0.00024 -0.00025 0.00025 0.00025 0.00024 -0.00024 -0.00025 0.00024 0.00025 -0.00026 -0.00025 0.00026 0.00025 -0.00024 -0.00025 0.00052 0.00052 0.00052 0.00051 -0.00006 -0.00006 0.00052 -0.00007 -0.00007 0.00052 -0.00007 -0.00007 0.00052 0.00001 0.00001 0.00000 -0.00030 -0.00030 0.00075 -0.00030 -0.00030 -0.00030 -0.00031 0.00076 -0.00030 -0.00031 -0.00031 -0.00030 0.00076 -0.00031 -0.00030 0.00001 0.00001 0.00000 -0.00025 0.00024 -0.00024 0.00025 -0.00024 0.00026 -0.00025 0.00025 -0.00026 0.00024 -0.00025 0.00025 0.00025 0.00024 -0.00024 -0.00025 0.00024 0.00025 -0.00026 -0.00025 0.00026 0.00025 -0.00024 -0.00025 2.85686 2.85688 2.85688 2.91776 2.06689 2.06689 2.85686 2.06689 2.06690 2.85688 2.06690 2.06689 2.85688 1.67985 1.67985 1.67988 2.05118 2.05118 2.00669 2.05118 2.05118 2.05118 2.05114 2.00675 2.05118 2.05114 2.05114 2.05118 2.00675 2.05114 2.05118 1.67985 1.67985 1.67988 1.03883 -2.73209 2.73209 -1.03883 2.73209 -1.03880 1.03886 -2.73203 1.03880 -2.73209 2.73203 -1.03886 -1.03883 -2.73209 2.73209 1.03883 -2.73209 -1.03886 1.03880 2.73203 -1.03880 -2.73203 2.73209 1.03886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000046 0.000447 0.000180 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.455350e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 2 2 5 5 5 8 8 8 2 5 8 11 3 4 11 6 7 11 9 10 11 1.5115 1.5115 1.5115 1.5437 1.0938 1.0938 1.5115 1.0938 1.0938 1.5115 1.0938 1.0938 1.5115 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 5 1 1 3 3 4 1 1 6 6 7 1 1 9 9 10 2 2 5 1 1 1 2 2 2 2 2 5 5 5 5 5 8 8 8 8 8 11 11 11 5 8 8 3 4 4 11 11 6 7 7 11 11 9 10 10 11 11 5 8 8 96.2479 96.2479 96.2496 117.5414 117.5414 114.9323 117.5414 117.5414 117.5415 117.5394 114.9347 117.5415 117.5394 117.5394 117.5415 114.9347 117.5394 117.5415 96.2479 96.2479 96.2496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 8 2 2 8 8 2 2 5 5 3 3 4 4 6 6 7 7 9 9 10 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 8 8 8 2 2 2 2 5 5 5 5 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 3 4 3 4 6 7 6 7 9 10 9 10 5 8 5 8 2 8 2 8 2 5 2 59.535 -156.5512 156.5512 -59.535 156.5511 -59.5334 59.5364 -156.5481 59.5334 -156.5511 156.5481 -59.5364 -59.535 -156.5512 156.5512 59.535 -156.5511 -59.5364 59.5334 156.5481 -59.5334 -156.5481 156.5511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 11 11 11 1.00e+00 60 F 0.000000 1.511513 0.000000 2.238291 1.093787 0.000000 2.238291 1.093787 1.844286 0.000000 1.511520 2.250921 2.545714 3.260685 0.000000 2.238302 3.260687 3.639015 4.191929 1.093789 0.000000 2.238282 2.545680 2.347570 3.638979 1.093794 1.844319 0.000000 1.511520 2.250921 3.260685 2.545714 2.250958 2.545773 3.260705 0.000000 2.238282 2.545680 3.638979 2.347570 3.260705 3.639076 4.191910 1.093794 0.000000 2.238302 3.260687 4.191929 3.639015 2.545773 2.347705 3.639076 1.093789 1.844319 0.000000 1.543742 1.511513 2.238291 2.238291 1.511520 2.238302 2.238282 1.511520 2.238282 2.238302 0.000000 8.7067679 8.7065348 5.7762456 1 -193.809781014 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=73673966. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 4.10D-15 2.78D-09 XBig12= 2.51D+01 3.93D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 4.10D-15 2.78D-09 XBig12= 5.35D+00 1.21D+00. 33 vectors produced by pass 2 Test12= 4.10D-15 2.78D-09 XBig12= 1.01D-01 2.04D-01. 33 vectors produced by pass 3 Test12= 4.10D-15 2.78D-09 XBig12= 1.15D-03 1.48D-02. 33 vectors produced by pass 4 Test12= 4.10D-15 2.78D-09 XBig12= 5.59D-06 5.43D-04. 33 vectors produced by pass 5 Test12= 4.10D-15 2.78D-09 XBig12= 3.02D-08 4.62D-05. 25 vectors produced by pass 6 Test12= 4.10D-15 2.78D-09 XBig12= 1.09D-10 4.49D-06. 4 vectors produced by pass 7 Test12= 4.10D-15 2.78D-09 XBig12= 3.65D-13 2.30D-07. 1 vectors produced by pass 8 Test12= 4.10D-15 2.78D-09 XBig12= 1.00D-15 8.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-15 Solved reduced A of dimension 228 with 36 vectors. Isotropic polarizability for W= 0.000000 54.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT536S Thu Aug 3 20:11:38 2023 -1.08646 -0.79746 -0.79746 -0.66124 -0.61685 -0.57033 -0.57033 -0.46646 -0.45903 -0.45903 -0.41001 -0.41001 -0.34542 0.08224 0.14890 0.18840 0.18842 0.20822 0.20823 0.24603 0.24603 0.26423 0.27080 0.27366 0.34493 0.34493 0.49392 0.49392 0.54171 0.54735 0.54735 0.61270 0.65978 0.67374 0.67374 0.70720 0.71573 0.71574 0.72628 0.72858 0.72859 0.73187 0.78838 0.78838 0.79879 0.79880 0.82333 0.86906 0.90506 0.90509 1.16582 1.28429 1.34247 1.34248 1.44288 1.55515 1.55516 1.61477 1.61477 1.64234 1.67869 1.68563 1.68564 1.78157 1.89095 1.89097 1.92322 1.92323 1.94818 2.00784 2.00786 2.08094 2.08095 2.10548 2.27009 2.27168 2.27169 2.34985 2.35065 2.44197 2.44197 2.55716 2.55718 2.64951 2.67689 2.67691 2.78998 2.87578 2.87579 2.94012 2.98281 2.98281 3.09291 3.14331 3.14333 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C C H H C H H C H H C -0.065999 -0.101393 0.072682 0.072682 -0.101402 0.072680 0.072735 -0.101402 0.072735 0.072680 -0.065999 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 5 8 11 C C C C C -0.065999 0.043971 0.044013 0.044013 -0.065999 0.00000 58.409 -0.000 58.393 0.000 0.000 47.205 53.088 0.000 53.088 -0.000 0.000 58.737 -53.2368 -32.9342 -28.2629 -0.0007 0.0004 0.0015 532.0642 532.5793 622.4323 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 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 532.0642 532.5793 622.4323 748.1775 748.5074 919.2987 932.2009 957.3292 1076.7859 1078.1132 1102.6874 1102.7065 1123.0741 1161.8790 1162.1549 1174.6166 1255.7129 1255.7587 1475.8414 1476.0137 1519.1603 3145.1107 3145.8484 3151.5557 3247.1243 3250.8412 3251.4967 1.8201 1.8211 4.9647 2.5346 2.5371 1.0078 6.0545 1.2295 1.2298 1.2295 1.8019 1.8027 1.2643 1.5354 1.5358 4.0918 3.4991 3.4982 1.2124 1.2122 1.2537 1.0580 1.0579 1.0594 1.1188 1.1207 1.1206 0.3036 0.3043 1.1333 0.8359 0.8375 0.5018 3.0999 0.6639 0.8401 0.8420 1.2909 1.2915 0.9396 1.2212 1.2221 3.3262 3.2507 3.2502 1.5558 1.5560 1.7047 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