Gaussian 09 25-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,CHelpG) 232.9915999999999 0 1 AuxInfo=1/0/N:8,17,23,15,16,21,22,13,14,19,20,1,12,18,3,7,6,5,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,18.2/rA:35nC3HC3NN2NB4CHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s7;s6;s16;s14;s13;s15;s17;s19;s21;s23;s22;s20;/rC:3.4088,1.4546,.434;4.3119,2.035,.3505;3.1925,.2034,.9761;2.2121,1.9051,-.0182;1.2476,1.0539,.1932;1.8559,.051,.7846;4.1491,-.916,1.6537;1.9293,3.1715,-.6804;.8532,3.246,-.8139;2.2877,3.9864,-.0539;2.4304,3.1915,-1.6471;5.5588,-.2046,2.039;6.495,.0926,1.0369;5.8966,.183,3.3411;7.6908,.7498,1.3092;7.0923,.8375,3.6302;7.9949,1.1287,2.6137;3.3676,-1.6106,2.8944;3.4314,-2.9945,3.1044;2.6245,-.8741,3.8298;2.8007,-3.6101,4.1818;1.9854,-1.4749,4.9112;2.0713,-2.8512,5.0915;4.3412,-1.7455,.7712;1.3025,-.7419,1.0826;7.3218,1.1165,4.6541;5.2126,-.0405,4.1549;6.2834,-.2129,.0144;8.3926,.9566,.5068;8.9286,1.6348,2.8354;3.9953,-3.603,2.403;2.876,-4.6853,4.3114;1.5765,-3.3266,5.9318;1.4232,-.8692,5.6153;2.5479,.2059,3.7174; g09 Output=QHBPh2-H2_NBO.log NProcShared=3 Mem=12GB Chk=QHBPh2-H2_ESP.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/15=8,20=3,28=1,87=20/1,2 99/5=1,9=1/99 QHBPh2-H2 ESP (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.9915999999999 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0.01715 0.02383 0.26716 0.47048 0.00711 -0.07759 0.01345 0.00705 0.00585 1.10475 0.88435 0.20342 0.23206 0.17579 0.78440 0.47388 0.53078 0.43365 0.53631 0.10721 0.19748 0.30157 0.34410 -0.02146 0.01916 0.07459 0.01075 0.01434 0.01171 0.03118 0.01288 1.09539 0.89596 0.25537 0.25930 0.27366 0.87189 0.58896 0.59949 0.62480 0.60541 0.27388 0.32787 0.47000 -0.27377 -0.11228 -0.05601 -0.07997 0.00569 0.01234 0.00744 0.01387 0.01667 1.09589 0.89542 0.29119 0.21132 0.23527 0.92984 0.64944 0.50775 0.54548 0.82340 0.27271 0.16193 0.35432 -0.26463 0.05335 0.03855 0.03871 0.00911 0.01046 0.00958 0.01022 0.02032 1.09534 0.89586 0.26512 0.25755 0.27387 0.86623 0.60569 0.59701 0.62645 0.62586 0.30070 0.32941 0.46504 -0.16507 0.01266 0.09607 -0.01651 0.00575 0.00887 0.00609 0.00984 0.01590 1.13176 0.85488 0.16766 0.16438 0.17108 0.60057 0.38440 0.38163 0.38903 0.08024 0.07761 0.14140 0.18335 0.13604 0.05113 0.00782 -0.11634 0.01689 0.02181 0.02631 0.01542 0.02923 1.10434 0.88490 0.23462 0.18468 0.22044 0.74121 0.55364 0.46209 0.52982 0.50111 0.34741 0.16142 0.29699 0.06707 0.00919 -0.00788 0.00392 0.01035 0.00704 0.01695 0.01622 0.00596 0.26933 0.46763 0.01930 -0.00241 0.01402 0.00338 0.00471 0.26994 0.47122 0.02663 -0.00476 0.00580 0.00916 0.00712 0.26998 0.47087 0.02141 -0.00601 0.00668 0.00331 0.01203 1.10456 0.88467 0.22560 0.16854 0.22892 0.75804 0.52504 0.42191 0.51899 0.48585 0.30058 0.33098 0.17700 -0.05148 0.13074 -0.01187 -0.57694 0.01494 0.01836 0.01226 0.00736 0.00619 1.10443 0.88469 0.22432 0.18392 0.22793 0.75338 0.50950 0.45158 0.51618 0.47735 0.19989 0.34165 0.27408 -0.13074 0.14335 0.05320 0.03517 0.01778 0.01431 0.00761 0.01005 0.00972 1.10443 0.88468 0.21982 0.18180 0.23475 0.75438 0.50398 0.44825 0.52582 0.46608 0.23584 0.33688 0.23602 -0.02417 0.15663 0.04402 0.01022 0.01351 0.02106 0.00935 0.00790 0.00733 1.10441 0.88471 0.22208 0.18357 0.23221 0.75403 0.50679 0.45288 0.52269 0.45001 0.23911 0.33096 0.20908 0.07038 0.03543 0.01914 0.00864 0.01316 0.02035 0.00992 0.00849 0.00710 1.10442 0.88471 0.22548 0.18270 0.22945 0.75465 0.51323 0.45086 0.51773 0.44789 0.20247 0.33594 0.24394 -0.19274 -0.01606 0.01971 0.07609 0.01587 0.01560 0.00813 0.01007 0.00937 1.10439 0.88474 0.21883 0.18381 0.23702 0.75231 0.50238 0.45467 0.53094 0.45455 0.27374 0.35181 0.16235 0.30712 0.07097 0.02894 -0.05710 0.01776 0.01617 0.01198 0.00527 0.00728 1.10454 0.88467 0.17911 0.23161 0.21364 0.75477 0.43972 0.52357 0.50085 0.50509 0.31058 0.22516 0.30529 -0.18736 -0.05669 -0.40554 -0.18908 0.01206 0.00669 0.01570 0.01235 0.01212 1.10444 0.88467 0.18638 0.23612 0.21272 0.75621 0.45491 0.52742 0.49424 0.46560 0.32960 0.20646 0.24953 -0.13572 0.10654 0.12233 0.18560 0.01012 0.00724 0.01955 0.00941 0.01310 1.10442 0.88467 0.19285 0.22649 0.21734 0.75189 0.46355 0.51276 0.49776 0.47283 0.32429 0.27966 0.22554 -0.03720 0.07933 0.08534 -0.10753 0.01603 0.00991 0.01214 0.01403 0.00757 1.10442 0.88470 0.19062 0.22957 0.21761 0.75463 0.46288 0.51768 0.50224 0.45480 0.30309 0.25774 0.22053 0.15904 0.01535 0.09197 0.01161 0.01554 0.00947 0.01280 0.01338 0.00763 1.10441 0.88470 0.18842 0.23573 0.21384 0.75402 0.45860 0.52819 0.49515 0.45251 0.33250 0.18696 0.26208 -0.16442 0.06036 0.07972 -0.00210 0.01031 0.00746 0.01808 0.00990 0.01325 1.10439 0.88473 0.19072 0.23630 0.21251 0.75269 0.46392 0.52944 0.49415 0.45480 0.32848 0.17481 0.28115 0.29571 0.02761 -0.04872 0.05130 0.01020 0.00689 0.01704 0.01123 0.01312 0.26029 0.52254 0.28560 0.11939 0.00217 0.00466 0.00474 0.26305 0.38107 -0.11335 -0.02840 0.01008 0.01715 0.01061 0.27305 0.49627 0.03796 -0.05279 0.00502 0.00616 0.01311 0.27347 0.48526 0.05017 -0.01168 0.00926 0.00597 0.00974 0.27384 0.49065 0.05155 -0.03750 0.00496 0.00627 0.01269 0.27304 0.49636 0.03955 -0.04678 0.00872 0.00593 0.00966 0.27296 0.49632 0.03990 -0.02406 0.01198 0.00785 0.00469 0.27355 0.49051 0.04494 -0.05818 0.00806 0.00706 0.00909 0.27294 0.49567 0.03492 -0.04784 0.00539 0.01403 0.00487 0.27287 0.49592 0.03798 -0.02394 0.00753 0.00616 0.01081 0.27299 0.49612 0.03785 -0.05593 0.00804 0.00735 0.00898 0.27441 0.48804 0.05239 -0.02082 0.00529 0.01375 0.00478 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C H C N N N B C H H H C C C C C C C C C C C C H H H H H H H H H H H H -0.437139 0.306481 -0.462900 0.324009 0.100359 -0.177708 0.083707 -0.351501 0.224047 0.214896 0.221740 0.319752 -0.309351 -0.378573 -0.285149 -0.039504 -0.519949 0.601154 -0.446490 -0.233692 -0.437268 -0.129685 -0.492477 -0.199403 0.459782 0.221224 0.177815 0.197529 0.213529 0.190359 0.224967 0.220011 0.192666 0.224603 0.182159 0.00000 alpha 62 63 64 65 66 67 68 69 70 71 O O O O O V V V V V -0.341232 -0.317560 -0.313142 -0.306070 -0.296285 0.005945 0.031967 0.046018 0.049180 0.051141 1.253216 1.096243 1.105214 1.192771 1.152630 1.940956 0.152591 0.143331 0.165855 0.211951 7.669814235379D+02 -5.3319 6.9219 -5.0852 10.1095 -154.1609 -99.4174 -121.9556 22.6516 -25.8500 1.7491 -28.9829 25.7605 3.2224 22.6516 -25.8500 1.7491 -1591.7664 108.5479 -756.8736 -428.3304 118.5196 -381.6648 -505.0472 42.8355 -259.0230 20.3351 -15241.1225 -2025.8085 -5355.7520 592.7724 -3731.8983 83.5304 793.6364 -3183.4537 947.2710 -2715.3071 -3492.8945 -1253.6845 463.3013 -1054.5220 141.3383 GINC-INSTRUMENT5 MEDEA 2021-05-25T00:00:00.000 0 QHBPh2-H2 ESP 0 1 Version=AM64L-G09RevD.01 HF=-770.2366657 RMSD=7.369e-09 Dipole=-2.0977369,2.7232918,-2.0006888 Quadrupole=-21.548089,19.1523275,2.3957615,16.8409453,-19.2188297,1.30042 PG=C01 [X(C15H16B1N3)] 0 3.40884 1.454591 0.433988 0 4.31192 2.034957 0.350544 0 3.192515 0.203385 0.976149 0 2.212101 1.905154 -0.018165 0 1.24759 1.053906 0.193157 0 1.855933 0.050988 0.784622 0 4.149065 -0.91603 1.653676 0 1.929299 3.171511 -0.680412 0 0.853205 3.246013 -0.813903 0 2.287716 3.986422 -0.05387 0 2.430443 3.191501 -1.647134 0 5.55882 -0.20463 2.038973 0 6.494983 0.092615 1.036895 0 5.896593 0.182946 3.341151 0 7.690837 0.749824 1.309192 0 7.092257 0.837446 3.630243 0 7.994856 1.128689 2.613669 0 3.367604 -1.610605 2.894369 0 3.431398 -2.994532 3.104424 0 2.624464 -0.874077 3.82979 0 2.800724 -3.610129 4.181783 0 1.985374 -1.474868 4.911205 0 2.07134 -2.851164 5.091533 0 4.341241 -1.745516 0.771203 0 1.302539 -0.741872 1.082557 0 7.321765 1.116538 4.654096 0 5.21255 -0.040529 4.154855 0 6.283418 -0.212917 0.014383 0 8.392578 0.956626 0.506761 0 8.928567 1.634827 2.835421 0 3.995305 -3.602992 2.402945 0 2.875963 -4.685311 4.311367 0 1.576503 -3.326643 5.931745 0 1.423173 -0.869211 5.615307 0 2.547859 0.205901 3.717439 Gaussian 09 25-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.9915999999999 AuxInfo=1/0/N:8,17,23,15,16,21,22,13,14,19,20,1,12,18,3,7,6,5,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,18.2/rA:35nC3HC3NN2NB4CHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s7;s6;s16;s14;s13;s15;s17;s19;s21;s23;s22;s20;/rC:3.4088,1.4546,.434;4.3119,2.035,.3505;3.1925,.2034,.9761;2.2121,1.9052,-.0182;1.2476,1.0539,.1932;1.8559,.051,.7846;4.1491,-.916,1.6537;1.9293,3.1715,-.6804;.8532,3.246,-.8139;2.2877,3.9864,-.0539;2.4304,3.1915,-1.6471;5.5588,-.2046,2.039;6.495,.0926,1.0369;5.8966,.1829,3.3412;7.6908,.7498,1.3092;7.0923,.8374,3.6302;7.9949,1.1287,2.6137;3.3676,-1.6106,2.8944;3.4314,-2.9945,3.1044;2.6245,-.8741,3.8298;2.8007,-3.6101,4.1818;1.9854,-1.4749,4.9112;2.0713,-2.8512,5.0915;4.3412,-1.7455,.7712;1.3025,-.7419,1.0826;7.3218,1.1165,4.6541;5.2126,-.0405,4.1549;6.2834,-.2129,.0144;8.3926,.9566,.5068;8.9286,1.6348,2.8354;3.9953,-3.603,2.4029;2.876,-4.6853,4.3114;1.5765,-3.3266,5.9317;1.4232,-.8692,5.6153;2.5479,.2059,3.7174; NProcShared=3 Mem=12GB OldChk=QHBPh2-H2_ESP.chk Chk=QHBPh2-H2_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,29=2,38=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,53=13/2 6/28=1,40=1,87=20/1,7 99/5=1,9=1/99 QHBPh2-H2 NBO Structure from the checkpoint file: "QHBPh2-H2_NBO.chk" Charge = 0 Multiplicity = 1 Z-Matrix found in file. C,0,3.40884,1.454591,0.433988 H,0,4.31192,2.034957,0.350544 C,0,3.192515,0.203385,0.976149 N,0,2.212101,1.905154,-0.018165 N,0,1.24759,1.053906,0.193157 N,0,1.855933,0.050988,0.784622 B,0,4.149065,-0.91603,1.653676 C,0,1.929299,3.171511,-0.680412 H,0,0.853205,3.246013,-0.813903 H,0,2.287716,3.986422,-0.05387 H,0,2.430443,3.191501,-1.647134 C,0,5.55882,-0.20463,2.038973 C,0,6.494983,0.092615,1.036895 C,0,5.896593,0.182946,3.341151 C,0,7.690837,0.749824,1.309192 C,0,7.092257,0.837446,3.630243 C,0,7.994856,1.128689,2.613669 C,0,3.367604,-1.610605,2.894369 C,0,3.431398,-2.994532,3.104424 C,0,2.624464,-0.874077,3.82979 C,0,2.800724,-3.610129,4.181783 C,0,1.985374,-1.474868,4.911205 C,0,2.07134,-2.851164,5.091533 H,0,4.341241,-1.745516,0.771203 H,0,1.302539,-0.741872,1.082557 H,0,7.321765,1.116538,4.654096 H,0,5.21255,-0.040529,4.154855 H,0,6.283418,-0.212917,0.014383 H,0,8.392578,0.956626,0.506761 H,0,8.928567,1.634827,2.835421 H,0,3.995305,-3.602992,2.402945 H,0,2.875963,-4.685311,4.311367 H,0,1.576503,-3.326643,5.931745 H,0,1.423173,-0.869211,5.615307 H,0,2.547859,0.205901,3.717439 Recover connectivity data from disk. (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 35 35 35 1.00e+00 60 F 0.000000 1.076727 0.000000 1.380671 2.235868 0.000000 1.356331 2.135892 2.201338 0.000000 2.211233 3.221389 2.262564 1.303672 0.000000 2.122396 3.186915 1.358808 2.051647 1.313681 0.000000 2.766842 3.230015 1.620839 3.808669 3.798989 2.636064 0.000000 2.525617 2.833992 3.626249 1.456780 2.390000 3.448097 5.204164 0.000000 3.361204 3.845166 4.234884 2.068260 2.444390 3.710651 5.854421 1.086899 0.000000 2.811600 2.840628 4.023800 2.082947 3.121303 4.046869 5.514922 1.088622 1.784286 0.000000 2.881872 2.977964 4.048605 2.087080 3.058615 4.013268 5.542636 1.089080 1.784636 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2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10437 0.88462 0.21422 0.23160 0.19677 0.75634 0.48357 0.52218 0.48394 0.48329 0.14929 0.22195 0.30892 0.12274 0.07254 0.07956 0.05014 0.00912 0.01389 0.00711 0.01715 0.02383 0.26716 0.47048 0.00711 -0.07759 0.01345 0.00705 0.00585 1.10475 0.88435 0.20342 0.23206 0.17579 0.78440 0.47388 0.53078 0.43365 0.53631 0.10721 0.19748 0.30157 0.34410 -0.02146 0.01916 0.07459 0.01075 0.01434 0.01171 0.03118 0.01288 1.09539 0.89596 0.25537 0.25930 0.27366 0.87189 0.58896 0.59949 0.62480 0.60541 0.27388 0.32787 0.47000 -0.27377 -0.11228 -0.05601 -0.07997 0.00569 0.01234 0.00744 0.01387 0.01667 1.09589 0.89542 0.29119 0.21132 0.23527 0.92984 0.64944 0.50775 0.54548 0.82340 0.27271 0.16193 0.35432 -0.26463 0.05335 0.03855 0.03871 0.00911 0.01046 0.00958 0.01022 0.02032 1.09534 0.89586 0.26512 0.25755 0.27387 0.86623 0.60569 0.59701 0.62645 0.62586 0.30070 0.32941 0.46504 -0.16507 0.01266 0.09607 -0.01651 0.00575 0.00887 0.00609 0.00984 0.01590 1.13176 0.85488 0.16766 0.16438 0.17108 0.60057 0.38440 0.38163 0.38903 0.08024 0.07761 0.14140 0.18335 0.13604 0.05113 0.00782 -0.11634 0.01689 0.02181 0.02631 0.01542 0.02923 1.10434 0.88490 0.23462 0.18468 0.22044 0.74121 0.55364 0.46209 0.52982 0.50111 0.34741 0.16142 0.29699 0.06707 0.00919 -0.00788 0.00392 0.01035 0.00704 0.01695 0.01622 0.00596 0.26933 0.46763 0.01930 -0.00241 0.01402 0.00338 0.00471 0.26994 0.47122 0.02663 -0.00476 0.00580 0.00916 0.00712 0.26998 0.47087 0.02141 -0.00601 0.00668 0.00331 0.01203 1.10456 0.88467 0.22560 0.16854 0.22892 0.75804 0.52504 0.42191 0.51899 0.48585 0.30058 0.33098 0.17700 -0.05148 0.13074 -0.01187 -0.57694 0.01494 0.01836 0.01226 0.00736 0.00619 1.10443 0.88469 0.22432 0.18392 0.22793 0.75338 0.50950 0.45158 0.51618 0.47735 0.19989 0.34165 0.27408 -0.13074 0.14335 0.05320 0.03517 0.01778 0.01431 0.00761 0.01005 0.00972 1.10443 0.88468 0.21982 0.18180 0.23475 0.75438 0.50398 0.44825 0.52582 0.46608 0.23584 0.33688 0.23602 -0.02417 0.15663 0.04402 0.01022 0.01351 0.02106 0.00935 0.00790 0.00733 1.10441 0.88471 0.22208 0.18357 0.23221 0.75403 0.50679 0.45288 0.52269 0.45001 0.23911 0.33096 0.20908 0.07038 0.03543 0.01914 0.00864 0.01316 0.02035 0.00992 0.00849 0.00710 1.10442 0.88471 0.22548 0.18270 0.22945 0.75465 0.51323 0.45086 0.51773 0.44789 0.20247 0.33594 0.24394 -0.19274 -0.01606 0.01971 0.07609 0.01587 0.01560 0.00813 0.01007 0.00937 1.10439 0.88474 0.21883 0.18381 0.23702 0.75231 0.50238 0.45467 0.53094 0.45455 0.27374 0.35181 0.16235 0.30712 0.07097 0.02894 -0.05710 0.01776 0.01617 0.01198 0.00527 0.00728 1.10454 0.88467 0.17911 0.23161 0.21364 0.75477 0.43972 0.52357 0.50085 0.50509 0.31058 0.22516 0.30529 -0.18736 -0.05669 -0.40554 -0.18908 0.01206 0.00669 0.01570 0.01235 0.01212 1.10444 0.88467 0.18638 0.23612 0.21272 0.75621 0.45491 0.52742 0.49424 0.46560 0.32960 0.20646 0.24953 -0.13572 0.10654 0.12233 0.18560 0.01012 0.00724 0.01955 0.00941 0.01310 1.10442 0.88467 0.19285 0.22649 0.21734 0.75189 0.46355 0.51276 0.49776 0.47283 0.32429 0.27966 0.22554 -0.03720 0.07933 0.08534 -0.10753 0.01603 0.00991 0.01214 0.01403 0.00757 1.10442 0.88470 0.19062 0.22957 0.21761 0.75463 0.46288 0.51768 0.50224 0.45480 0.30309 0.25774 0.22053 0.15904 0.01535 0.09197 0.01161 0.01554 0.00947 0.01280 0.01338 0.00763 1.10441 0.88470 0.18842 0.23573 0.21384 0.75402 0.45860 0.52819 0.49515 0.45251 0.33250 0.18696 0.26208 -0.16442 0.06036 0.07972 -0.00210 0.01031 0.00746 0.01808 0.00990 0.01325 1.10439 0.88473 0.19072 0.23630 0.21251 0.75269 0.46392 0.52944 0.49415 0.45480 0.32848 0.17481 0.28115 0.29571 0.02761 -0.04872 0.05130 0.01020 0.00689 0.01704 0.01123 0.01312 0.26029 0.52254 0.28560 0.11939 0.00217 0.00466 0.00474 0.26305 0.38107 -0.11335 -0.02840 0.01008 0.01715 0.01061 0.27305 0.49627 0.03796 -0.05279 0.00502 0.00616 0.01311 0.27347 0.48526 0.05017 -0.01168 0.00926 0.00597 0.00974 0.27384 0.49065 0.05155 -0.03750 0.00496 0.00627 0.01269 0.27304 0.49636 0.03955 -0.04678 0.00872 0.00593 0.00966 0.27296 0.49632 0.03990 -0.02406 0.01198 0.00785 0.00469 0.27355 0.49051 0.04494 -0.05818 0.00806 0.00706 0.00909 0.27294 0.49567 0.03492 -0.04784 0.00539 0.01403 0.00487 0.27287 0.49592 0.03798 -0.02394 0.00753 0.00616 0.01081 0.27299 0.49612 0.03785 -0.05593 0.00804 0.00735 0.00898 0.27441 0.48804 0.05239 -0.02082 0.00529 0.01375 0.00478 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C H C N N N B C H H H C C C C C C C C C C C C H H H H H H H H H H H H -0.437139 0.306481 -0.462899 0.324009 0.100359 -0.177708 0.083707 -0.351501 0.224047 0.214896 0.221740 0.319752 -0.309351 -0.378573 -0.285149 -0.039504 -0.519949 0.601153 -0.446490 -0.233692 -0.437267 -0.129685 -0.492477 -0.199403 0.459782 0.221224 0.177815 0.197529 0.213529 0.190359 0.224967 0.220011 0.192666 0.224603 0.182159 0.00000 alpha 62 63 64 65 66 67 68 69 70 71 O O O O O V V V V V -0.341232 -0.317560 -0.313142 -0.306070 -0.296285 0.005945 0.031967 0.046018 0.049180 0.051141 1.253216 1.096243 1.105214 1.192771 1.152630 1.940956 0.152591 0.143331 0.165855 0.211951 7.669814236315D+02 -5.3319 6.9219 -5.0852 10.1095 -154.1609 -99.4174 -121.9556 22.6516 -25.8500 1.7491 -28.9829 25.7605 3.2224 22.6516 -25.8500 1.7491 -1591.7664 108.5479 -756.8736 -428.3304 118.5196 -381.6648 -505.0472 42.8355 -259.0230 20.3351 -15241.1225 -2025.8085 -5355.7520 592.7724 -3731.8984 83.5304 793.6364 -3183.4537 947.2710 -2715.3071 -3492.8945 -1253.6845 463.3013 -1054.5220 141.3383 GINC-INSTRUMENT5 MEDEA 2021-05-25T00:00:00.000 0 QHBPh2-H2 NBO 0 1 Version=AM64L-G09RevD.01 HF=-770.2366657 RMSD=5.797e-09 Dipole=-2.0977369,2.7232918,-2.0006888 Quadrupole=-21.5480889,19.1523274,2.3957616,16.8409453,-19.2188298,1.3004199 PG=C01 [X(C15H16B1N3)] 0 3.40884 1.454591 0.433988 0 4.31192 2.034957 0.350544 0 3.192515 0.203385 0.976149 0 2.212101 1.905154 -0.018165 0 1.24759 1.053906 0.193157 0 1.855933 0.050988 0.784622 0 4.149065 -0.91603 1.653676 0 1.929299 3.171511 -0.680412 0 0.853205 3.246013 -0.813903 0 2.287716 3.986422 -0.05387 0 2.430443 3.191501 -1.647134 0 5.55882 -0.20463 2.038973 0 6.494983 0.092615 1.036895 0 5.896593 0.182946 3.341151 0 7.690837 0.749824 1.309192 0 7.092257 0.837446 3.630243 0 7.994856 1.128689 2.613669 0 3.367604 -1.610605 2.894369 0 3.431398 -2.994532 3.104424 0 2.624464 -0.874077 3.82979 0 2.800724 -3.610129 4.181783 0 1.985374 -1.474868 4.911205 0 2.07134 -2.851164 5.091533 0 4.341241 -1.745516 0.771203 0 1.302539 -0.741872 1.082557 0 7.321765 1.116538 4.654096 0 5.21255 -0.040529 4.154855 0 6.283418 -0.212917 0.014383 0 8.392578 0.956626 0.506761 0 8.928567 1.634827 2.835421 0 3.995305 -3.602992 2.402945 0 2.875963 -4.685311 4.311367 0 1.576503 -3.326643 5.931745 0 1.423173 -0.869211 5.615307 0 2.547859 0.205901 3.717439 Gaussian 16 GINC-IRENE3640 ZOUBRITL MeQHBPh2-H2 ES64L-G16RevC.01 10-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(CalcFC,maxstep=10) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,chelpg) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.9915999999999 AuxInfo=1/0/N:8,17,23,15,16,21,22,13,14,19,20,1,12,18,3,7,6,5,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,18.2/rA:35nC3HC3NN2NB4CHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s7;s6;s16;s14;s13;s15;s17;s19;s21;s23;s22;s20;/rC:3.4297,1.4094,.3401;4.3511,1.9264,.1268;3.2033,.2189,1.0071;2.219,1.8923,-.0377;1.2313,1.1199,.3349;1.8471,.133,.9532;4.1657,-.905,1.6764;1.9349,3.1174,-.7722;.8545,3.2145,-.8539;2.3489,3.965,-.2263;2.3832,3.0549,-1.7639;5.5722,-.1853,2.0641;6.4945,.1443,1.0566;5.9195,.1842,3.3708;7.684,.8173,1.3273;7.1096,.8517,3.6593;7.997,1.177,2.6368;3.3778,-1.6183,2.904;3.3703,-3.0142,3.0477;2.6814,-.89,3.8848;2.7192,-3.6489,4.1034;2.0224,-1.5093,4.9463;2.0395,-2.897,5.0595;4.3597,-1.7204,.7797;1.2894,-.6,1.3744;7.3459,1.1171,4.6867;5.245,-.0639,4.187;6.276,-.1478,.0301;8.3732,1.0514,.5197;8.9254,1.696,2.8577;3.8934,-3.616,2.3081;2.739,-4.7328,4.18;1.5283,-3.3873,5.8829;1.4984,-.9094,5.6858;2.66,.1979,3.823; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBPh2-H2_refine.log nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QHBPh2/H2/MeQHBPh2-H2.chk chk=MeQHBPh2-H2.chk # opt=(CalcFC,maxstep=10) freq wb97xd/genecp scrf=(solvent=toluene,pcm 1/6=300,8=10,10=4,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=2,72=13,74=-58,116=-2,140=1/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/15=8,20=3,28=1,96=20/1,2 7/10=1,25=1,30=1/1,2,3,16 1/6=300,8=10,10=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 MeQHBPh2-H2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBPh2-H2.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 3 3 4 4 5 6 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 2 3 4 6 7 5 8 6 25 12 18 24 9 10 11 13 14 15 28 16 27 17 29 17 26 30 19 20 21 31 22 35 23 32 23 34 33 1.0779 1.3833 1.357 1.3599 1.6239 1.3081 1.4564 1.3174 1.0128 1.6268 1.6238 1.2274 1.0878 1.0899 1.0901 1.4051 1.4017 1.3933 1.0894 1.3946 1.0876 1.3936 1.0872 1.3924 1.0871 1.0863 1.4033 1.4062 1.3932 1.0876 1.3945 1.0899 1.3934 1.0869 1.3924 1.0869 1.0862 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|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 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 4 6 7 7 5 8 8 6 5 25 25 12 18 24 18 24 24 9 10 11 10 11 11 13 14 14 15 28 28 16 27 27 17 29 29 17 26 26 16 30 30 19 20 20 21 31 31 22 35 35 23 32 32 23 34 34 22 33 33 130.4018 122.4712 107.1249 101.4429 134.2127 124.3106 112.5993 127.8625 119.5381 102.8838 115.9479 125.3304 118.6807 107.724 109.1462 104.6165 115.6994 109.3538 109.706 107.8612 109.1174 109.2866 110.2144 110.1968 110.1195 120.0248 123.5791 116.3547 122.3042 118.7574 118.9342 122.0397 119.062 118.8963 119.9307 120.0599 120.0055 120.244 119.8578 119.8981 119.1211 120.4212 120.4553 121.1267 122.6914 116.1786 122.2217 118.5711 119.2071 122.3382 119.1548 118.5048 120.1374 119.9517 119.9107 119.9151 120.041 120.0436 119.208 120.4098 120.3822 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|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|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 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2 2 4 4 2 2 3 3 1 1 7 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 4 3 3 18 18 24 24 3 3 12 12 24 24 7 7 14 14 7 7 13 13 12 12 28 28 12 12 27 27 13 13 29 29 14 14 26 26 7 7 20 20 7 7 19 19 18 18 31 31 18 18 35 35 19 19 32 32 20 20 34 34 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 6 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 7 6 7 5 8 5 8 5 25 5 25 12 18 24 12 18 24 6 6 9 10 11 9 10 11 3 25 13 14 13 14 13 14 19 20 19 20 19 20 15 28 15 28 16 27 16 27 17 29 17 29 17 26 17 26 16 30 16 30 15 30 15 30 21 31 21 31 22 35 22 35 23 32 23 32 23 34 23 34 22 33 22 33 21 33 21 33 179.1765 -2.9576 -0.3059 177.56 -179.1641 0.7029 0.3687 -179.7643 0.1749 -177.4546 -177.9734 4.3972 24.8334 151.1949 -91.4556 -157.6991 -31.3377 86.0119 -0.2488 179.8719 -177.0624 -57.3321 63.1319 2.7965 122.5268 -117.0092 0.0362 177.8318 -74.4468 103.1258 163.1461 -19.2813 38.6977 -143.7297 133.6242 -47.0553 -104.7265 74.594 19.5392 -161.1404 176.9117 -3.8386 -0.8315 178.4182 -177.1841 3.3332 0.4706 -179.0122 0.5333 179.8166 -178.7151 0.5682 0.1862 -179.6961 179.6698 -0.2125 0.16 179.5909 -179.1237 0.3073 -0.5098 -179.9405 179.3725 -0.0582 178.9944 -0.9043 -0.3683 179.733 -179.1095 0.3472 0.2423 179.699 0.3105 -179.8646 -179.7914 0.0335 -0.0576 179.7748 -179.5177 0.3147 -0.106 179.8468 -179.931 0.0218 -0.0166 -179.9694 -179.849 0.1982 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|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|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|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 6 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00089 0.00188 0.00368 0.00902 0.01149 0.01378 0.01394 0.01518 0.01730 0.01744 0.01769 0.01779 0.01852 0.02153 0.02224 0.02469 0.02487 0.02494 0.02541 0.02592 0.02609 0.02817 0.02821 0.02986 0.02986 0.03985 0.04183 0.04873 0.05147 0.05612 0.05998 0.06116 0.10059 0.10833 0.10860 0.11375 0.11436 0.11497 0.11959 0.12061 0.12158 0.12210 0.12429 0.12655 0.12805 0.13150 0.13587 0.15072 0.15516 0.16268 0.17345 0.18257 0.18513 0.18658 0.19333 0.19374 0.19395 0.19443 0.19687 0.19920 0.20139 0.23908 0.24407 0.25537 0.26393 0.27157 0.27374 0.34281 0.34706 0.34768 0.34799 0.35088 0.35307 0.35355 0.35404 0.35491 0.35499 0.35541 0.35736 0.35771 0.35860 0.37515 0.38093 0.40689 0.40749 0.40914 0.41208 0.41334 0.46031 0.46692 0.46788 0.46934 0.47055 0.47186 0.49351 0.49987 0.50585 0.58296 -3.04547130e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.03472 2.60909 2.56309 2.56777 3.06294 2.46358 2.75291 2.48250 1.91193 3.07158 3.06604 2.31731 2.05394 2.05720 2.05806 2.65163 2.64560 2.62946 2.05593 2.63314 2.05274 2.63047 2.05199 2.62728 2.05176 2.05030 2.64794 2.65218 2.63033 2.05302 2.63130 2.05698 2.62915 2.05143 2.62808 2.05159 2.05007 2.27879 2.13548 1.86889 1.77257 2.34278 2.16756 1.96259 2.22888 2.09171 1.80171 2.01900 2.19494 2.06868 1.88459 1.90822 1.83262 2.00848 1.90786 1.91368 1.88348 1.90199 1.90726 1.92340 1.92335 1.92371 2.09680 2.15425 2.03157 2.13375 2.07369 2.07566 2.12945 2.08044 2.07325 2.09399 2.09526 2.09386 2.09876 2.09183 2.09258 2.07878 2.10187 2.10248 2.11240 2.14128 2.02918 2.13200 2.07144 2.07974 2.13439 2.08191 2.06684 2.09717 2.09327 2.09275 2.09362 2.09516 2.09440 2.07999 2.10188 2.10131 3.13043 -0.03698 -0.00437 3.11141 -3.13015 0.01568 0.00533 -3.13202 0.00242 -3.10224 -3.11681 0.06172 0.28128 2.47829 -1.75285 -2.89089 -0.69387 1.35817 -0.00367 3.13405 -3.04290 -0.95431 1.14874 0.10321 2.19180 -1.98834 0.00064 3.10812 -1.31759 1.78655 2.82894 -0.35010 0.66699 -2.51205 2.40873 -0.76099 -1.75054 1.36292 0.40834 -2.76139 3.09471 -0.06082 -0.01199 3.11567 -3.09757 0.05484 0.00787 -3.12291 0.00660 3.13518 -3.12105 0.00753 0.00163 -3.13471 3.13245 -0.00389 0.00343 3.13353 -3.12517 0.00493 -0.00743 -3.13752 3.12891 -0.00119 3.11012 -0.02790 -0.00507 3.14009 -3.11205 0.01986 0.00266 3.13458 0.00539 -3.13882 -3.13979 -0.00082 -0.00055 3.13727 -3.13255 0.00528 -0.00301 3.13959 3.14120 0.00061 0.00066 3.14124 -3.13717 0.00342 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00001 -0.00002 0.00002 -0.00002 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 0.00002 -0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00007 0.00006 0.00013 -0.00003 0.00025 -0.00009 0.00019 -0.00001 -0.00004 -0.00008 -0.00011 -0.00035 -0.00041 -0.00033 -0.00026 -0.00032 -0.00024 0.00008 -0.00018 0.00104 0.00104 0.00107 0.00134 0.00134 0.00137 -0.00004 -0.00001 -0.00029 -0.00037 -0.00023 -0.00031 -0.00028 -0.00036 -0.00017 -0.00026 -0.00027 -0.00036 -0.00025 -0.00033 -0.00007 -0.00007 0.00001 0.00001 0.00008 0.00007 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00008 -0.00010 0.00000 -0.00002 0.00008 0.00008 -0.00000 -0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00003 -0.00000 0.00003 -0.00000 0.00006 0.00002 0.00002 -0.00001 -0.00006 -0.00002 -0.00002 0.00001 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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00005 -0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00005 0.00001 -0.00003 0.00000 0.00001 -0.00004 0.00002 -0.00003 0.00002 -0.00000 0.00001 -0.00002 0.00002 -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 -0.00003 0.00003 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00005 -0.00005 -0.00009 0.00003 -0.00006 0.00008 -0.00002 0.00001 0.00004 0.00005 0.00008 0.00012 0.00016 0.00010 0.00007 0.00011 0.00005 -0.00007 0.00002 0.00017 0.00016 0.00012 0.00007 0.00006 0.00003 0.00003 0.00001 -0.00001 0.00002 -0.00007 -0.00003 -0.00002 0.00001 0.00020 0.00028 0.00027 0.00035 0.00025 0.00033 0.00003 0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00007 0.00009 -0.00001 0.00001 -0.00006 -0.00006 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00003 -0.00000 -0.00003 -0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00005 0.00002 0.00002 -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 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 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 -0.00001 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 -0.00001 0.00003 0.00001 0.00004 -0.00000 0.00019 -0.00002 0.00017 -0.00000 -0.00001 -0.00003 -0.00003 -0.00023 -0.00025 -0.00023 -0.00020 -0.00021 -0.00019 0.00001 -0.00016 0.00120 0.00120 0.00119 0.00141 0.00140 0.00139 -0.00001 -0.00000 -0.00030 -0.00035 -0.00029 -0.00034 -0.00030 -0.00035 0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00005 0.00005 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 2.03472 2.60909 2.56309 2.56777 3.06294 2.46358 2.75291 2.48250 1.91193 3.07158 3.06604 2.31731 2.05394 2.05719 2.05807 2.65162 2.64560 2.62946 2.05593 2.63314 2.05274 2.63047 2.05199 2.62728 2.05176 2.05030 2.64794 2.65218 2.63033 2.05302 2.63130 2.05698 2.62915 2.05143 2.62808 2.05159 2.05007 2.27879 2.13548 1.86890 1.77257 2.34274 2.16759 1.96258 2.22888 2.09172 1.80172 2.01900 2.19494 2.06868 1.88456 1.90824 1.83263 2.00848 1.90787 1.91368 1.88349 1.90196 1.90728 1.92340 1.92335 1.92371 2.09680 2.15425 2.03157 2.13375 2.07369 2.07567 2.12945 2.08044 2.07325 2.09399 2.09526 2.09386 2.09876 2.09183 2.09258 2.07878 2.10187 2.10247 2.11239 2.14129 2.02918 2.13200 2.07144 2.07974 2.13439 2.08191 2.06684 2.09717 2.09327 2.09275 2.09362 2.09516 2.09440 2.07999 2.10188 2.10131 3.13043 -0.03695 -0.00436 3.11145 -3.13016 0.01587 0.00532 -3.13184 0.00242 -3.10224 -3.11684 0.06169 0.28104 2.47805 -1.75308 -2.89109 -0.69408 1.35798 -0.00366 3.13389 -3.04170 -0.95312 1.14993 0.10462 2.19320 -1.98694 0.00063 3.10812 -1.31789 1.78620 2.82865 -0.35044 0.66669 -2.51240 2.40876 -0.76097 -1.75055 1.36291 0.40833 -2.76139 3.09467 -0.06085 -0.01199 3.11568 -3.09752 0.05489 0.00787 -3.12291 0.00659 3.13518 -3.12106 0.00753 0.00162 -3.13471 3.13244 -0.00389 0.00343 3.13353 -3.12518 0.00493 -0.00742 -3.13752 3.12891 -0.00119 3.11011 -0.02791 -0.00508 3.14009 -3.11204 0.01988 0.00267 3.13459 0.00539 -3.13881 -3.13980 -0.00081 -0.00055 3.13727 -3.13255 0.00527 -0.00300 3.13960 3.14121 0.00061 0.00065 3.14124 -3.13717 0.00342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.002245 0.000382 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.060358e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 3 3 4 4 5 6 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 2 3 4 6 7 5 8 6 25 12 18 24 9 10 11 13 14 15 28 16 27 17 29 17 26 30 19 20 21 31 22 35 23 32 23 34 33 1.0767 1.3807 1.3563 1.3588 1.6208 1.3037 1.4568 1.3137 1.0117 1.6254 1.6225 1.2263 1.0869 1.0886 1.0891 1.4032 1.4 1.3915 1.088 1.3934 1.0863 1.392 1.0859 1.3903 1.0857 1.085 1.4012 1.4035 1.3919 1.0864 1.3924 1.0885 1.3913 1.0856 1.3907 1.0857 1.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 4 6 7 7 5 8 8 6 5 25 25 12 18 24 18 24 24 9 10 11 10 11 11 13 14 14 15 28 28 16 27 27 17 29 29 17 26 26 16 30 30 19 20 20 21 31 31 22 35 35 23 32 32 23 34 34 22 33 33 130.5651 122.354 107.0798 101.5608 134.2312 124.1918 112.4479 127.7055 119.8463 103.2306 115.6801 125.7609 118.5265 107.9791 109.3331 105.0012 115.0775 109.3125 109.6459 107.9157 108.9759 109.2779 110.2026 110.2001 110.2205 120.1379 123.4294 116.4003 122.255 118.8136 118.9267 122.0085 119.2002 118.7885 119.9768 120.0494 119.9696 120.2503 119.8528 119.8962 119.1052 120.4285 120.463 121.0318 122.6864 116.2636 122.1548 118.6845 119.1603 122.2918 119.2846 118.4213 120.1587 119.9355 119.9056 119.9556 120.0439 120.0001 119.1748 120.4291 120.3961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2 2 4 4 2 2 3 3 1 1 7 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 4 3 3 18 18 24 24 3 3 12 12 24 24 7 7 14 14 7 7 13 13 12 12 28 28 12 12 27 27 13 13 29 29 14 14 26 26 7 7 20 20 7 7 19 19 18 18 31 31 18 18 35 35 19 19 32 32 20 20 34 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 6 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 7 6 7 5 8 5 8 5 25 5 25 12 18 24 12 18 24 6 6 9 10 11 9 10 11 3 25 13 14 13 14 13 14 19 20 19 20 19 20 15 28 15 28 16 27 16 27 17 29 17 29 17 26 17 26 16 30 16 30 15 30 15 30 21 31 21 31 22 35 22 35 23 32 23 32 23 34 23 34 22 33 22 33 21 33 21 179.3605 -2.1185 -0.2505 178.2705 -179.3446 0.8985 0.3055 -179.4514 0.1389 -177.7451 -178.5799 3.5361 16.116 141.9958 -100.4307 -165.6359 -39.7561 77.8174 -0.2102 179.5681 -174.3456 -54.6782 65.8178 5.9135 125.5809 -113.9232 0.0367 178.0824 -75.4924 102.3619 162.0864 -20.0593 38.2157 -143.93 138.0103 -43.6014 -100.2985 78.0898 23.3959 -158.2158 177.3135 -3.4844 -0.6873 178.5148 -177.4775 3.1422 0.4508 -178.9295 0.3779 179.6328 -178.8232 0.4317 0.0935 -179.6055 179.4762 -0.2228 0.1963 179.5378 -179.0592 0.2823 -0.4257 -179.7669 179.2732 -0.0681 178.1967 -1.5984 -0.2907 179.9142 -178.3076 1.1382 0.1524 179.5982 0.309 -179.841 -179.8969 -0.0469 -0.0316 179.7525 -179.4819 0.3022 -0.1725 179.8853 179.9774 0.0352 0.0378 179.98 -179.7464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 35 35 35 1.00e+00 60 F 0.000000 1.077884 0.000000 1.383327 2.237919 0.000000 1.357039 2.138691 2.204694 0.000000 2.217420 3.229140 2.269943 1.308087 0.000000 2.123551 3.188899 1.359938 2.053044 1.317357 0.000000 2.771967 3.233026 1.623946 3.814735 3.809295 2.641281 0.000000 2.527625 2.839867 3.629926 1.456430 2.389718 3.448325 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5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10438 0.88463 0.21487 0.22600 0.20078 0.75629 0.48388 0.51614 0.48964 0.48389 0.14531 0.23000 0.30344 0.07537 0.07758 0.08802 0.05122 0.00918 0.01477 0.00677 0.01688 0.02318 0.26680 0.47109 0.00743 -0.08877 0.01376 0.00659 0.00604 1.10477 0.88436 0.20429 0.22625 0.17924 0.78512 0.47534 0.52181 0.43973 0.53557 0.10054 0.20782 0.29844 0.29842 -0.01278 0.08845 0.07555 0.01171 0.01401 0.01116 0.03065 0.01293 1.09540 0.89596 0.25401 0.26134 0.27197 0.87221 0.58681 0.60323 0.62168 0.60651 0.26745 0.34838 0.45862 -0.27713 -0.11344 -0.04934 -0.08038 0.00600 0.01339 0.00685 0.01297 0.01646 1.09590 0.89541 0.29063 0.21397 0.23106 0.93140 0.64888 0.51187 0.53813 0.82538 0.26949 0.18782 0.33620 -0.27837 0.05940 0.03772 0.04271 0.00965 0.01172 0.00808 0.01053 0.01910 1.09535 0.89587 0.26423 0.25859 0.27270 0.86682 0.60396 0.59887 0.62408 0.62503 0.29551 0.34573 0.45971 -0.13348 0.01771 0.06812 -0.02424 0.00514 0.01004 0.00631 0.00954 0.01511 1.13180 0.85489 0.16700 0.16369 0.17073 0.60126 0.38447 0.38162 0.38924 0.06956 0.07585 0.14502 0.18604 0.10632 0.04332 0.02793 -0.09708 0.01694 0.02163 0.02605 0.01537 0.02965 1.10434 0.88491 0.23441 0.18776 0.21715 0.74118 0.55338 0.46805 0.52373 0.50163 0.34769 0.17356 0.28469 0.06686 0.00771 -0.00576 0.00285 0.01138 0.00647 0.01683 0.01552 0.00633 0.26902 0.46752 0.01847 -0.00233 0.01406 0.00352 0.00449 0.26961 0.47114 0.02547 -0.00467 0.00607 0.00964 0.00632 0.26966 0.47138 0.02321 -0.00532 0.00630 0.00335 0.01235 1.10457 0.88468 0.22406 0.16887 0.22896 0.75884 0.52271 0.42287 0.51950 0.48216 0.29947 0.32697 0.17286 -0.08671 0.12230 -0.00489 -0.50024 0.01491 0.01822 0.01238 0.00727 0.00605 1.10444 0.88470 0.22293 0.18461 0.22773 0.75329 0.50779 0.45273 0.51605 0.47941 0.20931 0.33991 0.27819 -0.16743 0.11185 0.06221 0.04141 0.01782 0.01415 0.00763 0.00997 0.00960 1.10444 0.88468 0.21877 0.18218 0.23459 0.75450 0.50258 0.44904 0.52615 0.46671 0.23995 0.33734 0.23756 -0.00638 0.13778 0.04793 0.02852 0.01352 0.02075 0.00957 0.00778 0.00727 1.10442 0.88472 0.22072 0.18388 0.23222 0.75423 0.50516 0.45337 0.52299 0.44972 0.24102 0.32974 0.20802 0.02186 0.01804 0.02071 0.01557 0.01318 0.02004 0.01016 0.00834 0.00705 1.10443 0.88471 0.22399 0.18314 0.22945 0.75485 0.51139 0.45155 0.51814 0.44739 0.20642 0.33297 0.24248 -0.16677 -0.00250 0.02163 0.07562 0.01590 0.01544 0.00817 0.01008 0.00920 1.10440 0.88475 0.21757 0.18419 0.23687 0.75241 0.50099 0.45525 0.53112 0.45612 0.27719 0.35130 0.16134 0.30120 0.07156 0.02990 -0.05697 0.01773 0.01605 0.01209 0.00507 0.00722 1.10455 0.88467 0.17727 0.23220 0.21383 0.75402 0.43662 0.52513 0.50151 0.51241 0.31990 0.22655 0.30233 -0.31414 -0.02694 -0.38685 -0.23481 0.01234 0.00652 0.01568 0.01207 0.01197 1.10445 0.88467 0.18502 0.23664 0.21250 0.75650 0.45286 0.52833 0.49428 0.46653 0.32839 0.20379 0.25309 -0.07825 0.10474 0.12561 0.18322 0.00996 0.00687 0.01983 0.00956 0.01293 1.10443 0.88468 0.19116 0.22699 0.21750 0.75160 0.46086 0.51391 0.49790 0.47624 0.33303 0.28236 0.22396 -0.06510 0.06013 0.07487 -0.12889 0.01612 0.00980 0.01219 0.01410 0.00720 1.10442 0.88471 0.18905 0.23007 0.21769 0.75483 0.46061 0.51868 0.50269 0.45605 0.30772 0.25847 0.21812 0.18025 0.02022 0.09902 0.01374 0.01572 0.00936 0.01273 0.01328 0.00742 1.10442 0.88471 0.18724 0.23626 0.21343 0.75411 0.45704 0.52935 0.49458 0.45536 0.33427 0.18438 0.26453 -0.05290 0.05950 0.08473 0.02466 0.01016 0.00705 0.01827 0.01006 0.01315 1.10440 0.88474 0.18900 0.23655 0.21284 0.75295 0.46135 0.53019 0.49493 0.45459 0.33345 0.17307 0.27771 0.28845 0.02773 -0.04579 0.04596 0.01017 0.00684 0.01736 0.01082 0.01300 0.25998 0.52273 0.28514 0.10884 0.00216 0.00456 0.00485 0.26234 0.37986 -0.10595 -0.02067 0.00996 0.01605 0.01205 0.27258 0.49637 0.03806 -0.05196 0.00505 0.00606 0.01313 0.27311 0.48545 0.05051 -0.00887 0.00912 0.00607 0.00975 0.27353 0.48935 0.05107 -0.04035 0.00498 0.00619 0.01267 0.27258 0.49640 0.03974 -0.04535 0.00857 0.00599 0.00969 0.27246 0.49631 0.03973 -0.02472 0.01189 0.00792 0.00464 0.27313 0.49020 0.04549 -0.05643 0.00769 0.00693 0.00955 0.27245 0.49546 0.03425 -0.04793 0.00533 0.01416 0.00474 0.27238 0.49575 0.03721 -0.02450 0.00767 0.00624 0.01052 0.27249 0.49574 0.03690 -0.05663 0.00769 0.00724 0.00937 0.27397 0.48526 0.04666 -0.02082 0.00524 0.01377 0.00461 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C H C N N N B C H H H C C C C C C C C C C C C H H H H H H H H H H H H -0.402222 0.317064 -0.493382 0.321054 0.103312 -0.180692 0.088714 -0.350664 0.225253 0.216420 0.219072 0.294183 -0.268304 -0.405217 -0.225168 -0.077689 -0.517331 0.713171 -0.501547 -0.165057 -0.474851 -0.274351 -0.480317 -0.188258 0.446354 0.220718 0.174861 0.202558 0.212369 0.191752 0.223441 0.221550 0.194733 0.227181 0.191292 -0.00000 -5.2880 6.8179 -5.0942 10.0199 -154.1810 -100.4806 -120.4938 22.7303 -26.4809 0.7538 -29.1292 24.5712 4.5580 22.7303 -26.4809 0.7538 -1593.7565 101.3317 -755.8200 -431.7053 120.2962 -387.0390 -503.2792 42.8574 -262.6659 19.5214 -15280.0060 -2050.6989 -5360.1271 584.9356 -3765.5036 48.2700 789.1310 -3185.3179 954.0350 -2732.4521 -3498.6922 -1268.0692 464.4233 -1073.8560 140.8202 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 102 vectors produced by pass 0 Test12= 3.05D-14 1.00D-09 XBig12= 2.49D-01 6.52D-02. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.05D-14 1.00D-09 XBig12= 2.09D-02 4.27D-02. 102 vectors produced by pass 2 Test12= 3.05D-14 1.00D-09 XBig12= 6.69D-04 5.14D-03. 102 vectors produced by pass 3 Test12= 3.05D-14 1.00D-09 XBig12= 9.01D-06 3.57D-04. 102 vectors produced by pass 4 Test12= 3.05D-14 1.00D-09 XBig12= 9.99D-08 3.01D-05. 102 vectors produced by pass 5 Test12= 3.05D-14 1.00D-09 XBig12= 8.29D-10 3.20D-06. 102 vectors produced by pass 6 Test12= 3.05D-14 1.00D-09 XBig12= 6.55D-12 2.09D-07. 58 vectors produced by pass 7 Test12= 3.05D-14 1.00D-09 XBig12= 4.03D-14 1.88D-08. 2 vectors produced by pass 8 Test12= 3.05D-14 1.00D-09 XBig12= 2.45D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 774 with 108 vectors. 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0.01269 0.27304 0.49635 0.03948 -0.04679 0.00872 0.00592 0.00967 0.27293 0.49628 0.03974 -0.02414 0.01198 0.00785 0.00469 0.27355 0.49051 0.04496 -0.05816 0.00805 0.00706 0.00909 0.27292 0.49567 0.03484 -0.04787 0.00538 0.01403 0.00487 0.27285 0.49591 0.03786 -0.02400 0.00753 0.00617 0.01080 0.27298 0.49611 0.03777 -0.05594 0.00804 0.00735 0.00898 0.27440 0.48796 0.05212 -0.02101 0.00528 0.01375 0.00478 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C H C N N N B C H H H C C C C C C C C C C C C H H H H H H H H H H H H -0.437033 0.306499 -0.461554 0.323962 0.100611 -0.177567 0.082394 -0.351488 0.224083 0.214867 0.221793 0.319349 -0.308822 -0.376869 -0.285597 -0.040574 -0.520043 0.599170 -0.447072 -0.232705 -0.437326 -0.129459 -0.492388 -0.199268 0.459722 0.221319 0.176809 0.197504 0.213612 0.190680 0.224932 0.220146 0.192881 0.224714 0.182717 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 62 63 64 65 66 67 68 69 70 71 O O O O O V V V V V -0.341386 -0.317776 -0.313355 -0.306273 -0.296491 0.005928 0.031972 0.045914 0.049102 0.051056 1.253293 1.096237 1.105265 1.192835 1.152601 1.940927 0.152503 0.143243 0.165165 0.212154 7.669822126784D+02 -5.3402 6.9344 -5.0930 10.1263 -154.2000 -99.4088 -121.9732 22.7131 -25.9031 1.7659 -29.0060 25.7852 3.2208 22.7131 -25.9031 1.7659 -1591.8648 108.6188 -756.9328 -428.3334 118.8597 -381.9227 -505.2183 42.8986 -259.0393 20.4639 -15240.5999 -2025.6103 -5355.8490 594.8749 -3733.0482 83.8796 793.6424 -3184.1378 947.4390 -2715.3001 -3493.7275 -1253.6674 464.0742 -1054.6544 141.8178 0 -770.2366875 8.972E-9 7.433E-7 -21.5652289,19.1706601,2.3945688,16.8866108,-19.2583506,1.3128966 C01 [X(C15H16B1N3)] -2.1010109 2.728215 -2.0037232 -0.000001053 -0.000000755 0.000001539 -0.000001484 0.000000534 0.000000160 -0.000002372 -0.000000640 -0.000000588 0.000000001 -0.000000488 -0.000000175 0.000000807 0.000000459 0.000001894 -0.000000181 0.000000793 -0.000000272 0.000000382 -0.000000327 -0.000000960 -0.000001077 -0.000000302 0.000000276 -0.000000834 -0.000000007 0.000000811 -0.000000657 0.000000548 0.000000269 -0.000001841 0.000000007 0.000000495 0.000000755 0.000001266 0.000000100 0.000000293 0.000000736 0.000000107 -0.000000036 0.000000053 -0.000000378 -0.000000786 0.000000448 -0.000000307 -0.000000038 0.000001349 -0.000000378 -0.000000306 0.000000333 0.000000058 0.000001087 0.000000398 0.000001054 0.000000265 -0.000000071 -0.000000650 0.000000253 -0.000000957 -0.000000118 0.000000843 -0.000000354 -0.000000881 0.000000317 -0.000001425 0.000000293 0.000001240 -0.000000324 -0.000000219 0.000000024 0.000000344 0.000000344 0.000000624 -0.000001021 -0.000000584 -0.000000143 0.000000376 -0.000000375 0.000000459 0.000000015 -0.000000179 0.000000341 0.000000660 0.000000142 -0.000000573 0.000001242 0.000000056 -0.000000634 0.000000952 -0.000000216 0.000000883 -0.000000291 -0.000000467 0.000001278 -0.000000282 -0.000000653 0.000001281 -0.000000986 -0.000000514 0.000000622 -0.000001340 -0.000000123 0.000000260 -0.000000941 0.000000439 232.9915999999999 AuxInfo=1/0/N:8,17,23,15,16,21,22,13,14,19,20,1,12,18,3,7,6,5,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,18.2/rA:35nC3HC3NN2NB4CHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s7;s6;s16;s14;s13;s15;s17;s19;s21;s23;s22;s20;/rC:3.4088,1.4546,.434;4.3119,2.035,.3505;3.1925,.2034,.9761;2.2121,1.9052,-.0182;1.2476,1.0539,.1932;1.8559,.051,.7846;4.1491,-.916,1.6537;1.9293,3.1715,-.6804;.8532,3.246,-.8139;2.2877,3.9864,-.0539;2.4304,3.1915,-1.6471;5.5588,-.2046,2.039;6.495,.0926,1.0369;5.8966,.1829,3.3412;7.6908,.7498,1.3092;7.0923,.8374,3.6302;7.9949,1.1287,2.6137;3.3676,-1.6106,2.8944;3.4314,-2.9945,3.1044;2.6245,-.8741,3.8298;2.8007,-3.6101,4.1818;1.9854,-1.4749,4.9112;2.0713,-2.8512,5.0915;4.3412,-1.7455,.7712;1.3025,-.7419,1.0826;7.3218,1.1165,4.6541;5.2125,-.0405,4.1549;6.2834,-.2129,.0144;8.3926,.9566,.5068;8.9286,1.6348,2.8354;3.9953,-3.603,2.4029;2.876,-4.6853,4.3114;1.5765,-3.3266,5.9317;1.4232,-.8692,5.6153;2.5479,.2059,3.7174; Gaussian 16 GINC-IRENE3640 ZOUBRITL MeQHBPh2-H2 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.9915999999999 AuxInfo=1/0/N:8,17,23,15,16,21,22,13,14,19,20,1,12,18,3,7,6,5,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,18.2/rA:35nC3HC3NN2NB4CHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s7;s6;s16;s14;s13;s15;s17;s19;s21;s23;s22;s20;/rC:3.4088,1.4546,.434;4.3119,2.035,.3505;3.1925,.2034,.9761;2.2121,1.9052,-.0182;1.2476,1.0539,.1932;1.8559,.051,.7846;4.1491,-.916,1.6537;1.9293,3.1715,-.6804;.8532,3.246,-.8139;2.2877,3.9864,-.0539;2.4304,3.1915,-1.6471;5.5588,-.2046,2.039;6.495,.0926,1.0369;5.8966,.1829,3.3412;7.6908,.7498,1.3092;7.0923,.8374,3.6302;7.9949,1.1287,2.6137;3.3676,-1.6106,2.8944;3.4314,-2.9945,3.1044;2.6245,-.8741,3.8298;2.8007,-3.6101,4.1818;1.9854,-1.4749,4.9112;2.0713,-2.8512,5.0915;4.3412,-1.7455,.7712;1.3025,-.7419,1.0826;7.3218,1.1165,4.6541;5.2126,-.0405,4.1549;6.2834,-.2129,.0144;8.3926,.9566,.5068;8.9286,1.6348,2.8354;3.9953,-3.603,2.4029;2.876,-4.6853,4.3114;1.5765,-3.3266,5.9317;1.4232,-.8692,5.6153;2.5479,.2059,3.7174; MeQHBPh2-H2 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 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 3 3 4 4 5 6 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 2 3 4 6 7 5 8 6 25 12 18 24 9 10 11 13 14 15 28 16 27 17 29 17 26 30 19 20 21 31 22 35 23 32 23 34 33 1.0767 1.3807 1.3563 1.3588 1.6208 1.3037 1.4568 1.3137 1.0117 1.6254 1.6225 1.2263 1.0869 1.0886 1.0891 1.4032 1.4 1.3915 1.088 1.3934 1.0863 1.392 1.0859 1.3903 1.0857 1.085 1.4012 1.4035 1.3919 1.0864 1.3924 1.0885 1.3913 1.0856 1.3907 1.0857 1.0848 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|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 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 4 6 7 7 5 8 8 6 5 25 25 12 18 24 18 24 24 9 10 11 10 11 11 13 14 14 15 28 28 16 27 27 17 29 29 17 26 26 16 30 30 19 20 20 21 31 31 22 35 35 23 32 32 23 34 34 22 33 33 130.5651 122.354 107.0798 101.5608 134.2312 124.1918 112.4479 127.7055 119.8463 103.2306 115.6801 125.7609 118.5265 107.9791 109.3331 105.0012 115.0775 109.3125 109.6459 107.9157 108.9759 109.2779 110.2026 110.2001 110.2205 120.1379 123.4294 116.4003 122.255 118.8136 118.9267 122.0085 119.2002 118.7885 119.9768 120.0494 119.9696 120.2503 119.8528 119.8962 119.1052 120.4285 120.463 121.0318 122.6864 116.2636 122.1548 118.6845 119.1603 122.2918 119.2846 118.4213 120.1587 119.9355 119.9056 119.9556 120.0439 120.0001 119.1748 120.4291 120.3961 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|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|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 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2 2 4 4 2 2 3 3 1 1 7 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 4 3 3 18 18 24 24 3 3 12 12 24 24 7 7 14 14 7 7 13 13 12 12 28 28 12 12 27 27 13 13 29 29 14 14 26 26 7 7 20 20 7 7 19 19 18 18 31 31 18 18 35 35 19 19 32 32 20 20 34 34 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 6 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 7 6 7 5 8 5 8 5 25 5 25 12 18 24 12 18 24 6 6 9 10 11 9 10 11 3 25 13 14 13 14 13 14 19 20 19 20 19 20 15 28 15 28 16 27 16 27 17 29 17 29 17 26 17 26 16 30 16 30 15 30 15 30 21 31 21 31 22 35 22 35 23 32 23 32 23 34 23 34 22 33 22 33 21 33 21 33 179.3605 -2.1185 -0.2505 178.2705 -179.3446 0.8985 0.3055 -179.4514 0.1389 -177.7451 -178.5799 3.5361 16.116 141.9958 -100.4307 -165.6359 -39.7561 77.8174 -0.2102 179.5681 -174.3456 -54.6782 65.8178 5.9135 125.5809 -113.9232 0.0367 178.0824 -75.4924 102.3619 162.0864 -20.0593 38.2157 -143.93 138.0103 -43.6014 -100.2985 78.0898 23.3959 -158.2158 177.3135 -3.4844 -0.6873 178.5148 -177.4775 3.1422 0.4508 -178.9295 0.3779 179.6328 -178.8232 0.4317 0.0935 -179.6055 179.4762 -0.2228 0.1963 179.5378 -179.0592 0.2823 -0.4257 -179.7669 179.2732 -0.0681 178.1967 -1.5984 -0.2907 179.9142 -178.3076 1.1382 0.1524 179.5982 0.309 -179.841 -179.8969 -0.0469 -0.0316 179.7525 -179.4819 0.3022 -0.1725 179.8853 179.9774 0.0352 0.0378 179.98 -179.7464 0.1958 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|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|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|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. 0.00014 0.00070 0.00097 0.00366 0.00864 0.01138 0.01338 0.01360 0.01525 0.01732 0.01744 0.01772 0.01784 0.01834 0.02146 0.02205 0.02465 0.02489 0.02498 0.02541 0.02598 0.02611 0.02819 0.02837 0.02976 0.02983 0.03914 0.04266 0.04738 0.04987 0.05530 0.05999 0.06015 0.09467 0.10800 0.10874 0.10901 0.11423 0.11482 0.11982 0.12058 0.12087 0.12200 0.12238 0.12720 0.12800 0.13212 0.13619 0.14724 0.15264 0.15830 0.17177 0.18157 0.18524 0.18563 0.19390 0.19440 0.19459 0.19505 0.19727 0.19989 0.20168 0.23849 0.24589 0.25487 0.26824 0.27561 0.27701 0.34523 0.34992 0.34996 0.35108 0.35521 0.35542 0.35612 0.35729 0.35733 0.35779 0.35787 0.35999 0.36023 0.36025 0.37886 0.38412 0.41008 0.41159 0.41287 0.41579 0.41609 0.47147 0.47213 0.47264 0.47476 0.47547 0.49274 0.50527 0.51057 0.51148 0.59519 Angle between quadratic step and forces= 77.20 degrees. 1 2 0.00071031 0.00000060 0.00000058 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.03472 2.60909 2.56309 2.56777 3.06294 2.46358 2.75291 2.48250 1.91193 3.07158 3.06604 2.31731 2.05394 2.05720 2.05806 2.65163 2.64560 2.62946 2.05593 2.63314 2.05274 2.63047 2.05199 2.62728 2.05176 2.05030 2.64794 2.65218 2.63033 2.05302 2.63130 2.05698 2.62915 2.05143 2.62808 2.05159 2.05007 2.27879 2.13548 1.86889 1.77257 2.34278 2.16756 1.96259 2.22888 2.09171 1.80171 2.01900 2.19494 2.06868 1.88459 1.90822 1.83262 2.00848 1.90786 1.91368 1.88348 1.90199 1.90726 1.92340 1.92335 1.92371 2.09680 2.15425 2.03157 2.13375 2.07369 2.07566 2.12945 2.08044 2.07325 2.09399 2.09526 2.09386 2.09876 2.09183 2.09258 2.07878 2.10187 2.10248 2.11240 2.14128 2.02918 2.13200 2.07144 2.07974 2.13439 2.08191 2.06684 2.09717 2.09327 2.09275 2.09362 2.09516 2.09440 2.07999 2.10188 2.10131 3.13043 -0.03698 -0.00437 3.11141 -3.13015 0.01568 0.00533 -3.13202 0.00242 -3.10224 -3.11681 0.06172 0.28128 2.47829 -1.75285 -2.89089 -0.69387 1.35817 -0.00367 3.13405 -3.04290 -0.95431 1.14874 0.10321 2.19180 -1.98834 0.00064 3.10812 -1.31759 1.78655 2.82894 -0.35010 0.66699 -2.51205 2.40873 -0.76099 -1.75054 1.36292 0.40834 -2.76139 3.09471 -0.06082 -0.01199 3.11567 -3.09757 0.05484 0.00787 -3.12291 0.00660 3.13518 -3.12105 0.00753 0.00163 -3.13471 3.13245 -0.00389 0.00343 3.13353 -3.12517 0.00493 -0.00743 -3.13752 3.12891 -0.00119 3.11012 -0.02790 -0.00507 3.14009 -3.11205 0.01986 0.00266 3.13458 0.00539 -3.13882 -3.13979 -0.00082 -0.00055 3.13727 -3.13255 0.00528 -0.00301 3.13959 3.14120 0.00061 0.00066 3.14124 -3.13717 0.00342 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00006 0.00004 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00032 -0.00000 0.00029 -0.00000 0.00002 -0.00003 -0.00001 -0.00036 -0.00038 -0.00037 -0.00033 -0.00034 -0.00033 0.00000 -0.00027 0.00230 0.00228 0.00225 0.00261 0.00260 0.00257 -0.00000 -0.00002 -0.00057 -0.00064 -0.00057 -0.00065 -0.00057 -0.00064 0.00020 0.00020 0.00017 0.00017 0.00018 0.00018 -0.00005 -0.00005 0.00001 0.00002 0.00007 0.00008 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 2.03472 2.60909 2.56309 2.56777 3.06294 2.46358 2.75291 2.48250 1.91193 3.07158 3.06604 2.31731 2.05394 2.05718 2.05807 2.65162 2.64560 2.62946 2.05593 2.63314 2.05274 2.63047 2.05199 2.62729 2.05176 2.05030 2.64794 2.65218 2.63032 2.05302 2.63130 2.05698 2.62915 2.05143 2.62807 2.05159 2.05007 2.27880 2.13547 1.86890 1.77257 2.34273 2.16760 1.96259 2.22888 2.09172 1.80171 2.01900 2.19495 2.06867 1.88456 1.90825 1.83263 2.00847 1.90788 1.91368 1.88351 1.90193 1.90730 1.92340 1.92335 1.92370 2.09682 2.15423 2.03157 2.13375 2.07369 2.07567 2.12945 2.08044 2.07325 2.09399 2.09526 2.09386 2.09876 2.09183 2.09258 2.07878 2.10187 2.10247 2.11238 2.14131 2.02918 2.13200 2.07144 2.07974 2.13439 2.08191 2.06684 2.09717 2.09327 2.09275 2.09362 2.09516 2.09440 2.07999 2.10188 2.10131 3.13041 -0.03697 -0.00437 3.11144 -3.13014 0.01600 0.00533 -3.13172 0.00242 -3.10222 -3.11683 0.06171 0.28091 2.47792 -1.75321 -2.89122 -0.69422 1.35784 -0.00366 3.13378 -3.04061 -0.95203 1.15099 0.10582 2.19440 -1.98576 0.00064 3.10810 -1.31816 1.78591 2.82837 -0.35075 0.66642 -2.51269 2.40893 -0.76079 -1.75037 1.36310 0.40851 -2.76121 3.09465 -0.06086 -0.01198 3.11569 -3.09749 0.05492 0.00787 -3.12290 0.00658 3.13518 -3.12108 0.00752 0.00161 -3.13471 3.13243 -0.00390 0.00343 3.13353 -3.12518 0.00492 -0.00741 -3.13751 3.12891 -0.00119 3.11011 -0.02791 -0.00509 3.14008 -3.11204 0.01989 0.00268 3.13460 0.00539 -3.13881 -3.13980 -0.00082 -0.00056 3.13727 -3.13256 0.00527 -0.00300 3.13960 3.14121 0.00062 0.00065 3.14124 -3.13718 0.00341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.004137 0.000710 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.716187e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 3 3 4 4 5 6 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 2 3 4 6 7 5 8 6 25 12 18 24 9 10 11 13 14 15 28 16 27 17 29 17 26 30 19 20 21 31 22 35 23 32 23 34 33 1.0767 1.3807 1.3563 1.3588 1.6208 1.3037 1.4568 1.3137 1.0117 1.6254 1.6225 1.2263 1.0869 1.0886 1.0891 1.4032 1.4 1.3915 1.088 1.3934 1.0863 1.392 1.0859 1.3903 1.0857 1.085 1.4012 1.4035 1.3919 1.0864 1.3924 1.0885 1.3913 1.0856 1.3907 1.0857 1.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 4 6 7 7 5 8 8 6 5 25 25 12 18 24 18 24 24 9 10 11 10 11 11 13 14 14 15 28 28 16 27 27 17 29 29 17 26 26 16 30 30 19 20 20 21 31 31 22 35 35 23 32 32 23 34 34 22 33 33 130.5651 122.354 107.0798 101.5608 134.2312 124.1918 112.4479 127.7055 119.8463 103.2306 115.6801 125.7609 118.5265 107.9791 109.3331 105.0012 115.0775 109.3125 109.6459 107.9157 108.9759 109.2779 110.2026 110.2001 110.2205 120.1379 123.4294 116.4003 122.255 118.8136 118.9267 122.0085 119.2002 118.7885 119.9768 120.0494 119.9696 120.2503 119.8528 119.8962 119.1052 120.4285 120.463 121.0318 122.6864 116.2636 122.1548 118.6845 119.1603 122.2918 119.2846 118.4213 120.1587 119.9355 119.9056 119.9556 120.0439 120.0001 119.1748 120.4291 120.3961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2 2 4 4 2 2 3 3 1 1 7 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 4 3 3 18 18 24 24 3 3 12 12 24 24 7 7 14 14 7 7 13 13 12 12 28 28 12 12 27 27 13 13 29 29 14 14 26 26 7 7 20 20 7 7 19 19 18 18 31 31 18 18 35 35 19 19 32 32 20 20 34 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 6 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 7 6 7 5 8 5 8 5 25 5 25 12 18 24 12 18 24 6 6 9 10 11 9 10 11 3 25 13 14 13 14 13 14 19 20 19 20 19 20 15 28 15 28 16 27 16 27 17 29 17 29 17 26 17 26 16 30 16 30 15 30 15 30 21 31 21 31 22 35 22 35 23 32 23 32 23 34 23 34 22 33 22 33 21 33 21 179.3605 -2.1185 -0.2505 178.2705 -179.3446 0.8985 0.3055 -179.4514 0.1389 -177.7451 -178.5799 3.5361 16.116 141.9958 -100.4307 -165.6359 -39.7561 77.8174 -0.2102 179.5681 -174.3456 -54.6782 65.8178 5.9135 125.5809 -113.9232 0.0367 178.0824 -75.4924 102.3619 162.0864 -20.0593 38.2157 -143.93 138.0103 -43.6014 -100.2985 78.0898 23.3959 -158.2158 177.3135 -3.4844 -0.6873 178.5148 -177.4775 3.1422 0.4508 -178.9295 0.3779 179.6328 -178.8232 0.4317 0.0935 -179.6055 179.4762 -0.2228 0.1963 179.5378 -179.0592 0.2823 -0.4257 -179.7669 179.2732 -0.0681 178.1967 -1.5984 -0.2907 179.9142 -178.3076 1.1382 0.1524 179.5982 0.309 -179.841 -179.8969 -0.0469 -0.0316 179.7525 -179.4819 0.3022 -0.1725 179.8853 179.9774 0.0352 0.0378 179.98 -179.7464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0.000000 1.076727 0.000000 1.380671 2.235867 0.000000 1.356331 2.135892 2.201338 0.000000 2.211233 3.221389 2.262564 1.303672 0.000000 2.122396 3.186915 1.358808 2.051646 1.313680 0.000000 2.766842 3.230015 1.620839 3.808669 3.798990 2.636064 0.000000 2.525617 2.833991 3.626248 1.456780 2.390000 3.448096 5.204163 0.000000 3.361204 3.845166 4.234884 2.068261 2.444390 3.710651 5.854421 1.086899 0.000000 2.811599 2.840628 4.023800 2.082947 3.121303 4.046868 5.514922 1.088622 1.784286 0.000000 2.881872 2.977964 4.048605 2.087080 3.058615 4.013268 5.542636 1.089081 1.784635 1.786270 0.000000 3.154585 3.069414 2.625923 4.459096 4.855683 3.917922 1.625408 5.653919 6.495280 5.713583 5.908286 0.000000 3.426770 3.001589 3.304883 4.768807 5.401028 4.646091 2.626997 5.768380 6.723022 5.835460 5.773005 1.403180 0.000000 4.032071 3.858090 3.592449 5.275082 5.681696 4.783324 2.666303 6.390924 7.216829 6.246326 6.778539 1.399991 2.382399 0.000000 4.426983 3.740007 4.543612 5.754408 6.546253 5.899970 3.929107 6.558842 7.582329 6.444162 6.509486 2.447255 1.391451 2.769389 0.000000 4.915737 4.463264 4.759646 6.186017 6.783844 6.011253 3.955233 7.119391 8.029782 6.824393 7.424607 2.443254 2.763505 1.393397 2.398593 0.000000 5.088100 4.416682 5.157532 6.400758 7.168687 6.495631 4.460109 7.198269 8.199664 6.917648 7.305637 2.835892 2.410246 2.413787 1.391986 1.390298 0.000000 3.930725 4.544546 2.645899 4.709416 4.346335 3.081732 1.622478 6.141368 6.607588 6.417552 6.675608 2.740419 4.016425 3.132447 5.174432 4.517467 5.384606 0.000000 5.189069 5.801287 3.848804 5.936680 5.443744 4.139899 2.634367 7.389274 7.806714 7.747034 7.864237 3.666696 4.815673 4.028597 5.948603 5.325639 6.169841 1.401230 0.000000 4.191588 4.838919 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Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.05D-14 1.00D-09 XBig12= 1.05D+02 2.59D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.05D-14 1.00D-09 XBig12= 1.49D+01 7.07D-01. 105 vectors produced by pass 2 Test12= 3.05D-14 1.00D-09 XBig12= 3.31D-01 5.62D-02. 105 vectors produced by pass 3 Test12= 3.05D-14 1.00D-09 XBig12= 3.27D-03 5.26D-03. 105 vectors produced by pass 4 Test12= 3.05D-14 1.00D-09 XBig12= 2.83D-05 4.14D-04. 105 vectors produced by pass 5 Test12= 3.05D-14 1.00D-09 XBig12= 2.07D-07 2.68D-05. 105 vectors produced by pass 6 Test12= 3.05D-14 1.00D-09 XBig12= 1.37D-09 2.23D-06. 61 vectors produced by pass 7 Test12= 3.05D-14 1.00D-09 XBig12= 8.91D-12 2.01D-07. 3 vectors produced by pass 8 Test12= 3.05D-14 1.00D-09 XBig12= 5.66D-14 1.70D-08. 3 vectors produced by pass 9 Test12= 3.05D-14 1.00D-09 XBig12= 3.46D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 802 with 108 vectors. Isotropic polarizability for W= 0.000000 236.99 Bohr**3. 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0.42191 0.51899 0.48589 0.30058 0.33100 0.17707 -0.05203 0.13084 -0.01168 -0.57640 0.01495 0.01836 0.01226 0.00736 0.00619 1.10443 0.88469 0.22431 0.18391 0.22795 0.75340 0.50952 0.45157 0.51617 0.47730 0.19977 0.34163 0.27396 -0.13069 0.14334 0.05288 0.03521 0.01778 0.01430 0.00761 0.01005 0.00972 1.10443 0.88468 0.21981 0.18181 0.23474 0.75438 0.50401 0.44829 0.52582 0.46616 0.23555 0.33689 0.23597 -0.02508 0.15638 0.04444 0.00943 0.01351 0.02107 0.00935 0.00790 0.00733 1.10441 0.88470 0.22208 0.18356 0.23221 0.75403 0.50680 0.45286 0.52269 0.45012 0.23912 0.33095 0.20912 0.07074 0.03546 0.01898 0.00874 0.01316 0.02035 0.00992 0.00849 0.00710 1.10442 0.88470 0.22546 0.18270 0.22947 0.75465 0.51323 0.45085 0.51773 0.44787 0.20241 0.33592 0.24393 -0.19240 -0.01559 0.01996 0.07623 0.01587 0.01559 0.00813 0.01007 0.00937 1.10439 0.88473 0.21884 0.18381 0.23703 0.75231 0.50241 0.45467 0.53094 0.45457 0.27382 0.35186 0.16232 0.30689 0.07101 0.02897 -0.05700 0.01776 0.01617 0.01198 0.00527 0.00728 1.10455 0.88466 0.17910 0.23160 0.21366 0.75475 0.43968 0.52357 0.50088 0.50524 0.31079 0.22518 0.30506 -0.18685 -0.05655 -0.40455 -0.18887 0.01205 0.00670 0.01571 0.01235 0.01211 1.10445 0.88467 0.18639 0.23614 0.21270 0.75620 0.45491 0.52742 0.49422 0.46574 0.32964 0.20641 0.24969 -0.13546 0.10644 0.12250 0.18560 0.01012 0.00724 0.01955 0.00941 0.01310 1.10443 0.88467 0.19284 0.22652 0.21732 0.75190 0.46354 0.51277 0.49775 0.47288 0.32423 0.27980 0.22549 -0.03760 0.07935 0.08566 -0.10853 0.01602 0.00991 0.01214 0.01403 0.00757 1.10442 0.88470 0.19062 0.22958 0.21759 0.75463 0.46289 0.51767 0.50224 0.45491 0.30306 0.25778 0.22052 0.15892 0.01541 0.09207 0.01152 0.01553 0.00947 0.01280 0.01338 0.00762 1.10441 0.88470 0.18841 0.23574 0.21384 0.75404 0.45858 0.52820 0.49515 0.45265 0.33251 0.18690 0.26210 -0.16448 0.06045 0.07962 -0.00235 0.01030 0.00746 0.01808 0.00990 0.01324 1.10439 0.88473 0.19071 0.23629 0.21252 0.75270 0.46390 0.52945 0.49418 0.45488 0.32849 0.17483 0.28110 0.29553 0.02766 -0.04876 0.05130 0.01020 0.00689 0.01704 0.01123 0.01311 0.26030 0.52260 0.28567 0.11911 0.00217 0.00467 0.00474 0.26306 0.38111 -0.11333 -0.02840 0.01008 0.01715 0.01061 0.27305 0.49626 0.03792 -0.05283 0.00502 0.00616 0.01310 0.27349 0.48530 0.05063 -0.01119 0.00925 0.00597 0.00974 0.27385 0.49067 0.05153 -0.03748 0.00496 0.00627 0.01269 0.27304 0.49635 0.03948 -0.04679 0.00872 0.00592 0.00967 0.27293 0.49628 0.03974 -0.02414 0.01198 0.00785 0.00469 0.27355 0.49051 0.04496 -0.05816 0.00805 0.00706 0.00909 0.27292 0.49567 0.03484 -0.04787 0.00538 0.01403 0.00487 0.27285 0.49591 0.03786 -0.02400 0.00753 0.00617 0.01080 0.27298 0.49611 0.03777 -0.05594 0.00804 0.00735 0.00898 0.27440 0.48796 0.05212 -0.02101 0.00528 0.01375 0.00478 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C H C N N N B C H H H C C C C C C C C C C C C H H H H H H H H H H H H -0.437033 0.306499 -0.461554 0.323963 0.100611 -0.177567 0.082394 -0.351488 0.224083 0.214867 0.221793 0.319349 -0.308821 -0.376869 -0.285597 -0.040574 -0.520043 0.599170 -0.447072 -0.232705 -0.437326 -0.129459 -0.492388 -0.199268 0.459722 0.221319 0.176809 0.197504 0.213612 0.190680 0.224932 0.220146 0.192881 0.224714 0.182717 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 12 13 14 15 16 17 18 19 20 21 22 23 C C N N N B C C C C C C C C C C C C C -0.130535 -0.461554 0.323963 0.100611 0.282155 -0.116874 0.309255 0.319349 -0.111317 -0.200060 -0.071985 0.180745 -0.329364 0.599170 -0.222140 -0.049988 -0.217179 0.095254 -0.299507 0.00000 245.735 21.115 233.104 -14.807 -28.672 232.123 231.641 15.149 227.371 -16.632 -9.819 228.329 -10.7734 -6.2808 -0.8433 -0.0003 0.0004 0.0005 19.9905 21.2291 38.7029 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8508 20.6638 38.6813 49.3071 56.6071 63.2086 70.1871 159.6560 179.2274 213.4400 247.5683 254.8371 261.2715 311.7402 408.2982 412.7850 415.5860 480.0376 491.1721 600.2340 612.0381 624.1404 639.4136 642.9632 687.2266 712.8679 725.6099 728.5061 738.0412 756.5641 769.7990 790.0734 807.3304 828.8812 844.1528 879.1661 882.4080 940.5105 944.8741 1006.5708 1009.2476 1016.4381 1018.9271 1020.5241 1021.3281 1028.6586 1042.4316 1058.5506 1067.5372 1077.6651 1082.6595 1093.7241 1106.0138 1108.9126 1151.5053 1160.2498 1177.5504 1179.1520 1180.7079 1207.0695 1213.4110 1215.0331 1240.3650 1307.3578 1310.8425 1318.2960 1353.9367 1356.1200 1412.5167 1450.5189 1457.7496 1471.2145 1472.5091 1485.0025 1489.4680 1520.7964 1527.5976 1528.2473 1607.3091 1636.3256 1636.9003 1661.3131 1663.8841 2366.9063 3089.8863 3144.4384 3150.1738 3165.7626 3166.3723 3176.2708 3177.1196 3180.4695 3184.2503 3185.6096 3199.7463 3201.4301 3203.1633 3300.6215 3642.7791 3.8065 4.0885 4.3368 4.6793 1.1076 3.8443 4.1067 4.0075 4.2405 4.3784 5.3984 4.7012 4.5416 4.8805 3.1072 2.8460 2.8550 3.6479 3.6517 5.4288 4.6568 3.9338 6.3695 5.7406 5.3569 4.5277 1.5624 1.4560 2.9914 2.9775 1.2336 2.2802 2.4386 3.0648 1.6101 1.2526 1.2488 1.4035 1.4018 1.3789 1.3748 1.4022 1.6959 2.6357 4.3049 2.0882 1.7256 2.7543 1.8300 1.9048 2.6061 2.2052 1.5848 1.5549 1.8873 1.3409 2.6863 1.1309 1.1482 1.9982 1.1602 1.4831 2.1399 4.1505 3.9782 6.4544 1.4890 1.4796 3.6542 2.3924 1.4569 2.1417 2.1576 1.1619 2.0114 1.4160 2.1861 2.2002 3.5472 5.4221 5.4851 5.7781 5.8043 1.0847 1.0322 1.0875 1.0870 1.0861 1.0856 1.0903 1.0897 1.1072 1.0941 1.0943 1.0987 1.0988 1.1067 1.1020 1.0838 0.0008 0.0010 0.0038 0.0067 0.0021 0.0090 0.0119 0.0602 0.0803 0.1175 0.1949 0.1799 0.1827 0.2794 0.3052 0.2857 0.2905 0.4953 0.5191 1.1524 1.0278 0.9029 1.5343 1.3982 1.4906 1.3556 0.4847 0.4553 0.9600 1.0041 0.4307 0.8386 0.9365 1.2406 0.6760 0.5704 0.5729 0.7315 0.7374 0.8231 0.8250 0.8535 1.0374 1.6173 2.6457 1.3018 1.1048 1.8184 1.2287 1.3033 1.7998 1.5542 1.1422 1.1266 1.4744 1.0635 2.1946 0.9264 0.9431 1.7153 1.0065 1.2900 1.9398 4.1796 4.0275 6.6089 1.6082 1.6032 4.2957 2.9658 1.8241 2.7313 2.7564 1.5097 2.6291 1.9296 3.0057 3.0276 5.3993 8.5537 8.6592 9.3959 9.4677 3.5803 5.8066 6.3351 6.3557 6.4131 6.4125 6.4807 6.4807 6.5985 6.5360 6.5428 6.6280 6.6353 6.6904 7.0731 8.4733 0.5662 0.2753 0.5228 2.1290 0.2297 0.5899 1.2907 0.3938 0.8428 2.6432 3.2836 1.3375 0.2276 8.3056 4.4304 0.3065 0.0282 5.2874 14.8635 3.3412 3.9536 8.3071 0.3361 0.2601 5.6912 6.8282 74.7180 59.6697 37.6619 28.5233 77.5400 11.5101 9.4783 2.4389 17.6563 0.5056 0.0907 7.6939 1.2295 0.0845 0.1025 3.6707 3.3127 4.2250 1.3354 53.0317 51.7860 3.6903 0.4285 2.0429 8.4284 77.4442 9.2315 3.7008 20.4526 0.2283 43.8739 0.3430 1.6997 17.0916 4.4307 17.8476 88.1025 7.6556 11.1601 0.8965 0.1929 0.7769 37.1792 13.3561 9.6257 7.3246 8.4398 20.5492 28.1110 5.6685 8.4649 9.9909 51.4269 0.7667 1.0378 8.9819 1.8233 236.0355 12.6946 26.0151 19.2999 6.1286 3.9039 9.4175 4.5133 1.7768 52.0382 61.4904 42.2488 32.8598 0.1695 8.2389 156.5800 -0.01 -0.02 -0.05 -0.02 -0.01 -0.08 0.01 -0.00 -0.01 -0.03 -0.05 -0.04 -0.01 -0.05 0.01 0.01 -0.02 0.02 0.02 0.02 0.01 -0.06 -0.07 -0.07 -0.06 -0.10 -0.07 -0.08 -0.04 -0.09 -0.06 -0.08 -0.07 0.02 0.02 0.02 -0.06 0.20 -0.01 0.11 -0.18 0.05 -0.06 0.19 0.00 0.12 -0.20 0.06 0.04 -0.01 0.04 0.01 0.02 0.00 -0.07 0.01 -0.03 0.07 0.04 0.03 -0.10 0.02 -0.04 0.04 0.06 0.02 -0.04 0.05 -0.01 0.04 0.01 0.02 0.03 -0.02 0.06 0.20 -0.35 0.09 0.18 -0.32 0.07 -0.13 0.35 -0.04 -0.13 0.33 -0.02 0.04 -0.02 0.04 -0.12 -0.01 -0.06 -0.17 0.01 -0.07 -0.06 0.05 -0.02 0.09 0.07 0.05 0.14 0.05 0.06 0.03 -0.07 -0.17 0.07 -0.15 -0.38 0.00 0.02 0.02 0.01 -0.03 -0.06 -0.04 0.08 0.19 -0.04 0.11 0.23 0.01 0.02 0.01 0.01 -0.08 -0.16 0.02 -0.13 -0.25 -0.07 -0.02 -0.19 0.09 -0.12 -0.13 0.01 0.02 0.02 0.04 -0.04 0.03 -0.02 0.08 0.01 0.04 -0.03 0.02 -0.02 0.09 0.00 0.01 0.03 0.01 0.01 -0.01 -0.00 -0.06 -0.02 -0.08 0.06 -0.02 0.05 -0.07 -0.05 -0.11 0.05 -0.05 0.03 -0.02 -0.07 -0.05 0.01 0.04 -0.00 -0.06 0.19 0.42 -0.05 0.14 -0.00 -0.04 0.13 0.00 0.06 -0.09 0.04 0.06 -0.08 0.03 0.00 0.04 0.01 -0.10 -0.01 -0.12 -0.13 -0.06 -0.17 -0.03 -0.09 -0.07 0.09 -0.06 0.07 0.11 -0.01 0.12 -0.02 0.02 -0.09 0.01 -0.02 -0.15 -0.05 0.06 -0.01 -0.01 0.04 -0.08 -0.04 0.10 -0.00 -0.06 0.11 0.04 -0.07 0.05 -0.02 0.03 0.01 -0.15 0.03 0.02 -0.18 0.02 0.04 -0.19 0.05 -0.04 -0.14 -0.05 0.01 -0.00 -0.05 0.04 0.01 -0.03 -0.09 0.02 -0.02 -0.02 0.05 -0.00 -0.15 0.06 0.00 -0.12 0.07 -0.03 0.02 -0.01 0.15 0.04 0.06 -0.12 -0.03 -0.05 0.24 0.01 0.10 -0.04 -0.06 -0.01 0.15 -0.04 0.06 -0.08 0.06 -0.04 -0.09 0.14 0.10 0.01 -0.23 0.07 -0.03 -0.12 0.01 -0.06 0.11 -0.01 -0.02 0.01 0.06 0.02 -0.17 0.10 0.23 0.08 0.09 0.39 0.03 0.15 0.22 -0.06 0.09 -0.11 -0.10 -0.04 -0.25 -0.04 -0.09 0.10 -0.07 0.01 0.15 -0.15 0.01 0.01 -0.05 0.01 0.14 0.02 0.00 0.08 0.09 0.00 -0.00 0.05 0.01 -0.03 -0.09 0.02 0.26 0.04 -0.01 0.26 0.13 -0.02 0.32 0.01 -0.01 0.27 -0.01 -0.00 -0.04 -0.06 -0.01 -0.12 0.05 -0.05 -0.01 -0.07 -0.01 -0.17 0.17 -0.09 -0.06 0.04 -0.06 -0.15 0.17 -0.09 -0.03 -0.07 0.03 -0.02 -0.07 0.04 -0.02 -0.06 0.03 -0.01 -0.05 0.06 0.00 -0.05 0.05 0.01 -0.04 0.06 -0.04 -0.09 0.02 -0.07 0.09 0.01 -0.04 0.03 -0.06 0.04 -0.15 0.01 -0.14 0.06 -0.04 -0.23 0.26 -0.12 -0.19 0.26 -0.13 -0.03 -0.08 0.05 -0.00 -0.05 0.08 0.02 -0.03 0.08 0.01 -0.04 0.05 -0.01 -0.06 0.02 -0.01 0.02 0.03 -0.02 0.03 0.06 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.02 -0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.05 -0.03 0.24 0.44 0.51 -0.03 -0.33 -0.43 -0.28 -0.29 -0.00 0.01 0.01 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.01 0.02 -0.01 -0.01 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