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) 196.95949999999993 0 1 AuxInfo=1/0/N:16,17,19,20,1,21,15,18,2,4,13,14,12,7,6,5/E:(1,2,3,4)(7,8)(11,12)/CRV:9.3,10.3,13.4,15.2/rA:40nCC3HC3NN2NHHHHB4CCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;s1;s1;s1;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s12;/rC:1.5477,-.4399,.2378;-.6492,-1.5164,.8622;-.2185,-2.1595,1.6095;-1.9583,-1.3654,.4369;.1113,-.6603,.1364;-.5927,.0301,-.7173;-1.8148,-.4087,-.5167;-2.5708,-.0277,-1.0699;2.0556,-1.402,.2028;1.8529,.1761,-.6041;1.7695,.0688,1.1752;-3.3959,-2.0097,.7924;-3.4541,-3.6114,.3834;-3.8572,-1.6438,2.3377;-4.8236,-4.1523,.8368;-3.3631,-3.7628,-1.1422;-2.34,-4.4874,.9807;-5.1885,-2.3718,2.6048;-2.8466,-2.0165,3.4356;-4.1057,-.1334,2.4624;-5.1561,-3.8714,2.3034;-4.8807,-5.2346,.6423;-5.602,-3.6855,.2174;-4.1484,-3.187,-1.6423;-2.3968,-3.4072,-1.5229;-3.4658,-4.8133,-1.4508;-2.4549,-5.5328,.6609;-1.3501,-4.1607,.6414;-2.33,-4.4846,2.0725;-5.501,-2.2078,3.6479;-5.9646,-1.916,1.9745;-1.8985,-1.4822,3.3038;-3.2311,-1.7386,4.4272;-2.6201,-3.0842,3.4667;-4.8406,.2067,1.7257;-4.4799,.1336,3.4614;-3.1831,.4386,2.2992;-6.1302,-4.3117,2.5458;-4.4307,-4.3714,2.9566;-4.1808,-1.4207,.0369; g09 Output=QHBcycloMe2-H2_NBO.log NProcShared=3 Mem=12GB Chk=QHBcycloMe2-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 QHBcycloMe2-H2 ESP (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 1 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 5 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 1 No pseudopotential on this center. 23 1 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. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 40 40 40 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 0 0 0 0 0 196.95949999999993 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1S|2S|3S|4S|5PX|5PY|5PZ|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|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88491 0.17026 0.23356 0.23595 0.74122 0.43518 0.55240 0.55721 0.49969 0.11227 0.34160 0.35637 0.06813 -0.01250 0.00789 0.01818 0.01208 0.00711 0.00913 0.01720 0.01107 1.10437 0.88459 0.22892 0.20301 0.21051 0.75662 0.51221 0.48168 0.49274 0.47548 0.16170 0.26646 0.28032 0.00106 0.06940 0.06706 0.06103 0.00999 0.01989 0.01071 0.01185 0.01908 0.26894 0.46872 0.00551 -0.08529 0.00491 0.00984 0.01124 1.10477 0.88426 0.25912 0.17766 0.17361 0.78541 0.58004 0.43243 0.42444 0.52899 0.15884 0.20432 0.19593 0.68348 -0.09627 0.13578 0.13471 0.01554 0.01517 0.01518 0.02277 0.01257 1.09540 0.89595 0.26079 0.26544 0.26202 0.87179 0.60227 0.60828 0.60204 0.60697 0.30954 0.39152 0.37510 -0.31928 -0.05939 -0.08778 -0.09143 0.01295 0.01246 0.00657 0.01209 0.01206 1.09588 0.89542 0.21580 0.26465 0.25804 0.92834 0.51723 0.59874 0.58740 0.82369 0.13659 0.33959 0.31837 -0.15237 0.05433 0.05636 0.05190 0.01085 0.01354 0.00912 0.00986 0.01605 1.09536 0.89582 0.24671 0.27263 0.27558 0.86868 0.57709 0.62209 0.62757 0.62985 0.26289 0.41035 0.42249 -0.42696 0.14686 -0.01209 -0.01367 0.00730 0.01250 0.00439 0.01083 0.01174 0.26352 0.37952 -0.08636 -0.01121 0.01547 0.00976 0.01245 0.27003 0.47289 0.02563 -0.00261 0.00542 0.01154 0.00514 0.26933 0.46760 0.02071 -0.00220 0.00376 0.00791 0.01040 0.27004 0.47035 0.01984 -0.00436 0.00338 0.00711 0.01149 1.13186 0.85477 0.15070 0.17210 0.17404 0.58713 0.35047 0.38091 0.38458 0.17989 0.04649 0.15170 0.17361 -0.26798 0.16579 -0.03248 0.00865 0.02231 0.02012 0.02130 0.02161 0.02275 1.10444 0.88513 0.19699 0.22474 0.19742 0.72220 0.48292 0.53590 0.48232 0.52406 0.25385 0.35627 0.27318 -0.45441 -0.09805 0.03687 -0.03756 0.01850 0.01258 0.01046 0.01239 0.01475 1.10444 0.88513 0.20024 0.19754 0.22142 0.72216 0.48903 0.48220 0.53016 0.52408 0.26935 0.27134 0.34239 -0.45536 -0.03030 -0.07044 0.00815 0.01381 0.01444 0.00991 0.01663 0.01388 1.10438 0.88492 0.21231 0.21182 0.20879 0.73747 0.50811 0.50285 0.50408 0.46989 0.26111 0.34076 0.24871 -0.03559 0.00669 0.06803 -0.08881 0.01377 0.01529 0.00787 0.01468 0.00896 1.10434 0.88488 0.21367 0.21322 0.21239 0.73863 0.50397 0.50282 0.50566 0.47870 0.34289 0.34854 0.25708 0.26068 0.02657 0.04194 -0.02495 0.00961 0.01125 0.01123 0.01003 0.00609 1.10433 0.88483 0.21288 0.21148 0.21649 0.73679 0.50394 0.50157 0.50836 0.47406 0.29966 0.33513 0.32590 0.17786 0.04751 0.00495 0.00621 0.01565 0.00536 0.00424 0.01601 0.00649 1.10438 0.88492 0.21094 0.20900 0.21296 0.73750 0.50456 0.50581 0.50472 0.46991 0.27461 0.22782 0.34788 -0.03403 0.00944 -0.08403 0.05993 0.01276 0.01324 0.00801 0.01319 0.01335 1.10433 0.88483 0.21363 0.21589 0.21129 0.73678 0.50451 0.50694 0.50229 0.47394 0.30767 0.33186 0.32133 0.17720 0.04273 0.00237 0.01172 0.01649 0.00773 0.00394 0.01050 0.00912 1.10434 0.88488 0.21302 0.21227 0.21397 0.73861 0.50278 0.50541 0.50419 0.47859 0.34214 0.25627 0.35022 0.26064 0.03009 -0.03261 0.04592 0.00975 0.00918 0.00936 0.00707 0.01285 1.10433 0.88496 0.21503 0.21069 0.21090 0.73443 0.50710 0.50833 0.50903 0.46353 0.35643 0.25565 0.25413 0.23085 0.04454 -0.02589 -0.03266 0.01279 0.01134 0.01269 0.01030 0.01193 0.27418 0.48087 0.08855 -0.00699 0.00445 0.01199 0.00457 0.27437 0.47815 0.07439 -0.01165 0.00808 0.00613 0.00686 0.27282 0.47848 0.06161 -0.00733 0.00891 0.00729 0.00585 0.27289 0.48701 0.07665 -0.00857 0.01069 0.00581 0.00550 0.27202 0.48280 0.07773 0.00332 0.00492 0.01176 0.00498 0.27204 0.47956 0.07238 -0.01414 0.00469 0.01147 0.00550 0.27370 0.48364 0.09193 0.00016 0.01080 0.00571 0.00584 0.27433 0.47952 0.08832 0.01596 0.00498 0.00505 0.01314 0.27417 0.48087 0.08840 -0.00715 0.00502 0.00446 0.01153 0.27436 0.47817 0.07414 -0.01133 0.00802 0.00570 0.00735 0.27378 0.48373 0.09281 0.00409 0.01035 0.00696 0.00505 0.27202 0.47957 0.07231 -0.01382 0.00562 0.00538 0.01067 0.27437 0.47954 0.08843 0.01558 0.00526 0.01293 0.00498 0.27287 0.47851 0.06144 -0.00637 0.00827 0.00508 0.00870 0.27202 0.48278 0.07772 0.00323 0.00571 0.00485 0.01110 0.27291 0.48703 0.07702 -0.00770 0.01020 0.00659 0.00520 0.27427 0.48804 0.05217 -0.03987 0.01081 0.00590 0.00505 0.27474 0.48371 0.08410 0.01896 0.00869 0.00610 0.00728 0.26276 0.51738 0.35876 0.08844 0.00432 0.00284 0.00365 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 36 37 38 39 40 C C H C N N N H H H H B C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.363250 -0.328668 0.316137 -0.848758 0.354644 -0.049412 0.051990 0.416851 0.211951 0.222489 0.222157 0.279677 0.245053 0.239788 -0.206100 -0.659232 -0.599707 -0.206864 -0.597091 -0.658949 -0.490429 0.142380 0.163668 0.172368 0.150023 0.142472 0.168491 0.128212 0.118703 0.142699 0.163574 0.123236 0.168250 0.118908 0.171501 0.142591 0.148747 0.203639 0.116411 -0.238153 0.00000 alpha 57 58 59 60 61 62 63 64 65 66 O O O O O V V V V V -0.369449 -0.365585 -0.341848 -0.311964 -0.293240 0.010128 0.031716 0.048078 0.051525 0.052287 1.332001 1.238786 1.249489 1.220797 1.351108 1.967175 0.157948 0.158325 0.265813 0.147050 6.577131922175D+02 8.9229 3.6167 -1.8114 9.7969 -129.2221 -120.3727 -110.3578 -21.2949 13.3910 1.5225 -9.2379 -0.3885 9.6264 -21.2949 13.3910 1.5225 990.1353 724.1012 -341.4704 350.1598 297.2442 -156.2980 311.2634 232.8633 -112.1751 -12.4095 -7718.9984 -4736.7746 -2071.7289 -2608.1350 1459.2959 -2509.8084 728.3765 1327.5167 731.2879 -2182.4754 -1629.5357 -1118.7478 290.6777 455.8905 -815.6678 GINC-INSTRUMENT5 MEDEA 2021-05-25T00:00:00.000 0 QHBcycloMe2-H2 ESP 0 1 Version=AM64L-G09RevD.01 HF=-660.7831561 RMSD=4.692e-09 Dipole=3.510536,1.4229086,-0.71266 Quadrupole=-6.8681249,-0.2888321,7.156957,-15.8322742,9.9558648,1.1319548 PG=C01 [X(C12H24B1N3)] 0 1.547704 -0.439855 0.237806 0 -0.649198 -1.516354 0.862189 0 -0.218554 -2.159455 1.609502 0 -1.958319 -1.3654 0.436921 0 0.111328 -0.660264 0.136376 0 -0.592645 0.030086 -0.717308 0 -1.814791 -0.408718 -0.51669 0 -2.570829 -0.027664 -1.069862 0 2.055645 -1.402044 0.202762 0 1.852861 0.176136 -0.604148 0 1.769463 0.06882 1.175191 0 -3.395913 -2.009672 0.792439 0 -3.454123 -3.611422 0.383387 0 -3.857213 -1.643748 2.3377 0 -4.823632 -4.152261 0.836766 0 -3.363129 -3.762775 -1.142169 0 -2.339963 -4.487396 0.980743 0 -5.188538 -2.371758 2.604841 0 -2.846612 -2.016518 3.435597 0 -4.105729 -0.13339 2.462378 0 -5.156137 -3.871367 2.30344 0 -4.880682 -5.234593 0.642333 0 -5.601982 -3.685525 0.217378 0 -4.148437 -3.186957 -1.642309 0 -2.396835 -3.407178 -1.522855 0 -3.465787 -4.813267 -1.450769 0 -2.454879 -5.532753 0.660924 0 -1.350074 -4.1607 0.641372 0 -2.329988 -4.484599 2.072499 0 -5.501044 -2.207841 3.647891 0 -5.964566 -1.916041 1.974489 0 -1.898497 -1.482171 3.303781 0 -3.23106 -1.738585 4.427183 0 -2.62013 -3.084146 3.466668 0 -4.840641 0.206728 1.725754 0 -4.479929 0.13356 3.461396 0 -3.18306 0.438579 2.299209 0 -6.130225 -4.311734 2.545787 0 -4.43074 -4.371377 2.956635 0 -4.180789 -1.42074 0.036932 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 0 0 0 0 0 196.95949999999993 AuxInfo=1/0/N:16,17,19,20,1,21,15,18,2,4,13,14,12,7,6,5/E:(1,2,3,4)(7,8)(11,12)/CRV:9.3,10.3,13.4,15.2/rA:40nCC3HC3NN2NHHHHB4CCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;s1;s1;s1;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s12;/rC:1.5477,-.4399,.2378;-.6492,-1.5164,.8622;-.2186,-2.1595,1.6095;-1.9583,-1.3654,.4369;.1113,-.6603,.1364;-.5926,.0301,-.7173;-1.8148,-.4087,-.5167;-2.5708,-.0277,-1.0699;2.0556,-1.402,.2028;1.8529,.1761,-.6041;1.7695,.0688,1.1752;-3.3959,-2.0097,.7924;-3.4541,-3.6114,.3834;-3.8572,-1.6437,2.3377;-4.8236,-4.1523,.8368;-3.3631,-3.7628,-1.1422;-2.34,-4.4874,.9807;-5.1885,-2.3718,2.6048;-2.8466,-2.0165,3.4356;-4.1057,-.1334,2.4624;-5.1561,-3.8714,2.3034;-4.8807,-5.2346,.6423;-5.602,-3.6855,.2174;-4.1484,-3.187,-1.6423;-2.3968,-3.4072,-1.5229;-3.4658,-4.8133,-1.4508;-2.4549,-5.5328,.6609;-1.3501,-4.1607,.6414;-2.33,-4.4846,2.0725;-5.501,-2.2078,3.6479;-5.9646,-1.916,1.9745;-1.8985,-1.4822,3.3038;-3.2311,-1.7386,4.4272;-2.6201,-3.0841,3.4667;-4.8406,.2067,1.7258;-4.4799,.1336,3.4614;-3.1831,.4386,2.2992;-6.1302,-4.3117,2.5458;-4.4307,-4.3714,2.9566;-4.1808,-1.4207,.0369; NProcShared=3 Mem=12GB OldChk=QHBcycloMe2-H2_ESP.chk Chk=QHBcycloMe2-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 QHBcycloMe2-H2 NBO Structure from the checkpoint file: "QHBcycloMe2-H2_NBO.chk" Charge = 0 Multiplicity = 1 Z-Matrix found in file. C,0,1.547704,-0.439855,0.237806 C,0,-0.649198,-1.516354,0.862189 H,0,-0.218554,-2.159455,1.609502 C,0,-1.958319,-1.3654,0.436921 N,0,0.111328,-0.660264,0.136376 N,0,-0.592645,0.030086,-0.717308 N,0,-1.814791,-0.408718,-0.51669 H,0,-2.570829,-0.027664,-1.069862 H,0,2.055645,-1.402044,0.202762 H,0,1.852861,0.176136,-0.604148 H,0,1.769463,0.06882,1.175191 B,0,-3.395913,-2.009672,0.792439 C,0,-3.454123,-3.611422,0.383387 C,0,-3.857213,-1.643748,2.3377 C,0,-4.823632,-4.152261,0.836766 C,0,-3.363129,-3.762775,-1.142169 C,0,-2.339963,-4.487396,0.980743 C,0,-5.188538,-2.371758,2.604841 C,0,-2.846612,-2.016518,3.435597 C,0,-4.105729,-0.13339,2.462378 C,0,-5.156137,-3.871367,2.30344 H,0,-4.880682,-5.234593,0.642333 H,0,-5.601982,-3.685525,0.217378 H,0,-4.148437,-3.186957,-1.642309 H,0,-2.396835,-3.407178,-1.522855 H,0,-3.465787,-4.813267,-1.450769 H,0,-2.454879,-5.532753,0.660924 H,0,-1.350074,-4.1607,0.641372 H,0,-2.329988,-4.484599,2.072499 H,0,-5.501044,-2.207841,3.647891 H,0,-5.964566,-1.916041,1.974489 H,0,-1.898497,-1.482171,3.303781 H,0,-3.23106,-1.738585,4.427183 H,0,-2.62013,-3.084146,3.466668 H,0,-4.840641,0.206728,1.725754 H,0,-4.479929,0.13356,3.461396 H,0,-3.18306,0.438579,2.299209 H,0,-6.130225,-4.311734,2.545787 H,0,-4.43074,-4.371377,2.956635 H,0,-4.180789,-1.42074,0.036932 Recover connectivity data from disk. (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 1 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 5 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 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 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1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88491 0.17026 0.23356 0.23595 0.74122 0.43518 0.55240 0.55721 0.49969 0.11227 0.34160 0.35637 0.06813 -0.01250 0.00789 0.01818 0.01208 0.00711 0.00913 0.01720 0.01107 1.10437 0.88459 0.22892 0.20301 0.21051 0.75662 0.51221 0.48168 0.49274 0.47548 0.16170 0.26646 0.28032 0.00106 0.06940 0.06706 0.06103 0.00999 0.01989 0.01071 0.01185 0.01908 0.26894 0.46872 0.00551 -0.08529 0.00491 0.00984 0.01124 1.10477 0.88426 0.25912 0.17766 0.17361 0.78541 0.58004 0.43243 0.42444 0.52899 0.15884 0.20432 0.19593 0.68348 -0.09627 0.13578 0.13471 0.01554 0.01517 0.01518 0.02277 0.01257 1.09540 0.89595 0.26079 0.26544 0.26202 0.87179 0.60227 0.60828 0.60204 0.60697 0.30954 0.39152 0.37510 -0.31928 -0.05939 -0.08778 -0.09143 0.01295 0.01246 0.00657 0.01209 0.01206 1.09588 0.89542 0.21580 0.26465 0.25804 0.92834 0.51723 0.59874 0.58740 0.82369 0.13659 0.33959 0.31837 -0.15237 0.05433 0.05636 0.05190 0.01085 0.01354 0.00912 0.00986 0.01605 1.09536 0.89582 0.24671 0.27263 0.27558 0.86868 0.57709 0.62209 0.62757 0.62985 0.26289 0.41035 0.42249 -0.42696 0.14686 -0.01209 -0.01367 0.00730 0.01250 0.00439 0.01083 0.01174 0.26352 0.37952 -0.08636 -0.01121 0.01547 0.00976 0.01245 0.27003 0.47289 0.02563 -0.00261 0.00542 0.01154 0.00514 0.26933 0.46760 0.02071 -0.00220 0.00376 0.00791 0.01040 0.27004 0.47035 0.01984 -0.00436 0.00338 0.00711 0.01149 1.13186 0.85477 0.15070 0.17210 0.17404 0.58713 0.35047 0.38091 0.38458 0.17989 0.04649 0.15170 0.17361 -0.26798 0.16579 -0.03248 0.00865 0.02231 0.02012 0.02130 0.02161 0.02275 1.10444 0.88513 0.19699 0.22474 0.19742 0.72220 0.48292 0.53590 0.48232 0.52406 0.25385 0.35627 0.27318 -0.45441 -0.09805 0.03687 -0.03756 0.01850 0.01258 0.01046 0.01239 0.01475 1.10444 0.88513 0.20024 0.19754 0.22142 0.72216 0.48903 0.48220 0.53016 0.52408 0.26935 0.27134 0.34239 -0.45536 -0.03030 -0.07044 0.00815 0.01381 0.01444 0.00991 0.01663 0.01388 1.10438 0.88492 0.21231 0.21182 0.20879 0.73747 0.50811 0.50285 0.50408 0.46989 0.26111 0.34076 0.24871 -0.03559 0.00669 0.06803 -0.08881 0.01377 0.01529 0.00787 0.01468 0.00896 1.10434 0.88488 0.21367 0.21322 0.21239 0.73863 0.50397 0.50282 0.50566 0.47870 0.34289 0.34854 0.25708 0.26068 0.02657 0.04194 -0.02495 0.00961 0.01125 0.01123 0.01003 0.00609 1.10433 0.88483 0.21288 0.21148 0.21649 0.73679 0.50394 0.50157 0.50836 0.47406 0.29966 0.33513 0.32590 0.17786 0.04751 0.00495 0.00621 0.01565 0.00536 0.00424 0.01601 0.00649 1.10438 0.88492 0.21094 0.20900 0.21296 0.73750 0.50456 0.50581 0.50472 0.46991 0.27461 0.22782 0.34788 -0.03403 0.00944 -0.08403 0.05993 0.01276 0.01324 0.00801 0.01319 0.01335 1.10433 0.88483 0.21363 0.21589 0.21129 0.73678 0.50451 0.50694 0.50229 0.47394 0.30767 0.33186 0.32133 0.17720 0.04273 0.00237 0.01172 0.01649 0.00773 0.00394 0.01050 0.00912 1.10434 0.88488 0.21302 0.21227 0.21397 0.73861 0.50278 0.50541 0.50419 0.47859 0.34214 0.25627 0.35022 0.26064 0.03009 -0.03261 0.04592 0.00975 0.00918 0.00936 0.00707 0.01285 1.10433 0.88496 0.21503 0.21069 0.21090 0.73443 0.50710 0.50833 0.50903 0.46353 0.35643 0.25565 0.25413 0.23085 0.04454 -0.02589 -0.03266 0.01279 0.01134 0.01269 0.01030 0.01193 0.27418 0.48087 0.08855 -0.00699 0.00445 0.01199 0.00457 0.27437 0.47815 0.07439 -0.01165 0.00808 0.00613 0.00686 0.27282 0.47848 0.06161 -0.00733 0.00891 0.00729 0.00585 0.27289 0.48701 0.07665 -0.00857 0.01069 0.00581 0.00550 0.27202 0.48280 0.07773 0.00332 0.00492 0.01176 0.00498 0.27204 0.47956 0.07238 -0.01414 0.00469 0.01147 0.00550 0.27370 0.48364 0.09193 0.00016 0.01080 0.00571 0.00584 0.27433 0.47952 0.08832 0.01596 0.00498 0.00505 0.01314 0.27417 0.48087 0.08840 -0.00715 0.00502 0.00446 0.01153 0.27436 0.47817 0.07414 -0.01133 0.00802 0.00570 0.00735 0.27378 0.48373 0.09281 0.00409 0.01035 0.00696 0.00505 0.27202 0.47957 0.07231 -0.01382 0.00562 0.00538 0.01067 0.27437 0.47954 0.08843 0.01558 0.00526 0.01293 0.00498 0.27287 0.47851 0.06144 -0.00637 0.00827 0.00508 0.00870 0.27202 0.48278 0.07772 0.00323 0.00571 0.00485 0.01110 0.27291 0.48703 0.07702 -0.00770 0.01020 0.00659 0.00520 0.27427 0.48804 0.05217 -0.03987 0.01081 0.00590 0.00505 0.27474 0.48371 0.08410 0.01896 0.00869 0.00610 0.00728 0.26276 0.51738 0.35876 0.08844 0.00432 0.00284 0.00365 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 36 37 38 39 40 C C H C N N N H H H H B C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.363250 -0.328669 0.316137 -0.848757 0.354644 -0.049411 0.051990 0.416851 0.211951 0.222489 0.222157 0.279675 0.245053 0.239788 -0.206099 -0.659232 -0.599706 -0.206864 -0.597091 -0.658949 -0.490430 0.142380 0.163668 0.172368 0.150023 0.142472 0.168491 0.128212 0.118703 0.142699 0.163574 0.123236 0.168250 0.118908 0.171501 0.142591 0.148747 0.203639 0.116411 -0.238153 0.00000 alpha 57 58 59 60 61 62 63 64 65 66 O O O O O V V V V V -0.369449 -0.365585 -0.341848 -0.311964 -0.293240 0.010128 0.031716 0.048078 0.051525 0.052287 1.332001 1.238786 1.249489 1.220797 1.351108 1.967175 0.157948 0.158325 0.265813 0.147050 6.577131922447D+02 8.9229 3.6167 -1.8114 9.7969 -129.2221 -120.3727 -110.3578 -21.2949 13.3910 1.5225 -9.2379 -0.3885 9.6264 -21.2949 13.3910 1.5225 990.1353 724.1012 -341.4704 350.1598 297.2442 -156.2980 311.2634 232.8633 -112.1751 -12.4095 -7718.9984 -4736.7746 -2071.7289 -2608.1349 1459.2959 -2509.8084 728.3765 1327.5167 731.2879 -2182.4754 -1629.5357 -1118.7478 290.6777 455.8905 -815.6678 GINC-INSTRUMENT5 MEDEA 2021-05-25T00:00:00.000 0 QHBcycloMe2-H2 NBO 0 1 Version=AM64L-G09RevD.01 HF=-660.7831561 RMSD=2.172e-09 Dipole=3.510536,1.4229086,-0.71266 Quadrupole=-6.8681252,-0.288832,7.1569571,-15.832274,9.9558645,1.1319546 PG=C01 [X(C12H24B1N3)] 0 1.547704 -0.439855 0.237806 0 -0.649198 -1.516354 0.862189 0 -0.218554 -2.159455 1.609502 0 -1.958319 -1.3654 0.436921 0 0.111328 -0.660264 0.136376 0 -0.592645 0.030086 -0.717308 0 -1.814791 -0.408718 -0.51669 0 -2.570829 -0.027664 -1.069862 0 2.055645 -1.402044 0.202762 0 1.852861 0.176136 -0.604148 0 1.769463 0.06882 1.175191 0 -3.395913 -2.009672 0.792439 0 -3.454123 -3.611422 0.383387 0 -3.857213 -1.643748 2.3377 0 -4.823632 -4.152261 0.836766 0 -3.363129 -3.762775 -1.142169 0 -2.339963 -4.487396 0.980743 0 -5.188538 -2.371758 2.604841 0 -2.846612 -2.016518 3.435597 0 -4.105729 -0.13339 2.462378 0 -5.156137 -3.871367 2.30344 0 -4.880682 -5.234593 0.642333 0 -5.601982 -3.685525 0.217378 0 -4.148437 -3.186957 -1.642309 0 -2.396835 -3.407178 -1.522855 0 -3.465787 -4.813267 -1.450769 0 -2.454879 -5.532753 0.660924 0 -1.350074 -4.1607 0.641372 0 -2.329988 -4.484599 2.072499 0 -5.501044 -2.207841 3.647891 0 -5.964566 -1.916041 1.974489 0 -1.898497 -1.482171 3.303781 0 -3.23106 -1.738585 4.427183 0 -2.62013 -3.084146 3.466668 0 -4.840641 0.206728 1.725754 0 -4.479929 0.13356 3.461396 0 -3.18306 0.438579 2.299209 0 -6.130225 -4.311734 2.545787 0 -4.43074 -4.371377 2.956635 0 -4.180789 -1.42074 0.036932 Gaussian 16 GINC-IRENE3035 ZOUBRITL QHBcycloMe2-H2DZ ES64L-G16RevC.01 15-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 196.95949999999993 0 1 AuxInfo=1/0/N:16,17,19,20,1,21,15,18,2,4,13,14,12,7,6,5/E:(1,2,3,4)(7,8)(11,12)/CRV:9.3,10.3,13.4,15.2/rA:40nCC3HC3NN2NHHHHB4CCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;s1;s1;s1;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s12;/rC:1.6136,-.4265,.3681;-.609,-1.4975,.9051;-.2041,-2.1443,1.6634;-1.9012,-1.3466,.4266;.1789,-.6309,.2212;-.49,.0653,-.6548;-1.7181,-.379,-.5109;-2.4514,.0086,-1.0896;2.1324,-1.3574,.1436;1.914,.3481,-.3328;1.8275,-.113,1.3887;-3.3946,-1.9924,.7006;-3.5541,-3.5625,.4394;-3.898,-1.7134,2.1916;-4.9053,-4.1147,.8171;-3.5443,-3.9052,-1.0631;-2.337,-4.2644,1.0945;-5.2569,-2.2942,2.5111;-2.6904,-2.1295,3.0754;-4.2155,-.2446,2.5185;-5.1228,-3.8001,2.295;-4.8903,-5.2015,.6541;-5.7742,-3.7361,.259;-4.3369,-3.3728,-1.6024;-2.589,-3.6508,-1.5269;-3.7178,-4.9805,-1.2022;-2.3825,-5.3403,.88;-1.3959,-3.8772,.6952;-2.3209,-4.1499,2.1829;-5.4766,-2.0768,3.5661;-6.1286,-1.9433,1.9399;-1.7921,-1.5561,2.8233;-2.9289,-1.9357,4.1291;-2.4423,-3.1906,2.9854;-4.9668,.175,1.8394;-4.6168,-.1679,3.5371;-3.3217,.3846,2.4798;-6.0293,-4.3027,2.6505;-4.298,-4.2013,2.8973;-4.0527,-1.4062,-.0841; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=QHBcycloMe2-H2.log NProcShared=64 Mem=60GB Chk=QHBcycloMe2-H2_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=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=2,16=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 6/19=2,28=1,96=20/1 99/9=1/99 QHBcycloMe2-H2 DZ 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 R38 R39 R40 R41 1 1 1 1 2 2 2 4 4 5 6 7 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 5 9 10 11 3 4 5 7 12 6 7 8 13 14 40 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 21 30 31 32 33 34 35 36 37 38 39 1.4566 1.089 1.0869 1.0889 1.0758 1.3862 1.3562 1.3597 1.65 1.3036 1.314 1.0113 1.5996 1.5983 1.18 1.5078 1.5412 1.5502 1.5119 1.5532 1.5378 1.5266 1.0991 1.0998 1.0966 1.092 1.098 1.098 1.0932 1.0945 1.5272 1.0994 1.0997 1.0951 1.0976 1.0935 1.0963 1.0975 1.0937 1.0958 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 5 5 5 9 9 10 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 13 13 13 24 24 25 13 13 13 27 27 28 14 14 14 21 21 30 14 14 14 32 32 33 14 14 14 35 35 36 15 15 15 18 18 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 9 10 11 10 11 11 4 5 5 7 12 12 2 6 6 7 6 8 8 13 14 40 14 40 40 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 21 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 18 38 39 38 39 39 109.1793 107.8939 109.1737 110.1553 110.2205 110.1716 131.2696 121.3963 107.3341 100.9495 138.0588 120.9914 127.6627 119.8772 112.4599 103.0255 116.2311 124.7254 119.0435 116.5729 111.814 101.5319 106.9952 108.8729 110.9744 114.0744 112.1382 107.2882 99.6989 115.587 107.8362 114.3997 103.8376 115.4719 118.4025 97.8426 107.1829 107.1387 108.2245 117.0512 110.4425 107.929 106.0152 111.5252 111.5773 109.8922 108.0786 107.3987 108.2164 109.1841 111.1684 112.6086 108.1433 107.3007 108.2689 105.6623 107.8419 118.698 110.3853 108.1027 106.0771 111.4981 109.2674 112.9236 107.8669 107.6442 107.4388 112.0455 109.8474 111.9173 107.3156 108.5386 106.9433 110.6504 109.7182 110.4239 109.4955 110.4199 106.0249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 12 12 2 2 2 7 7 7 1 2 5 5 4 4 4 14 14 14 40 40 40 4 4 4 13 13 13 40 40 40 12 12 12 16 16 16 17 17 17 12 12 12 15 15 15 17 17 17 12 12 12 15 15 15 16 16 16 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 13 13 13 22 22 22 23 23 23 14 14 14 30 30 30 31 31 31 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 12 12 12 12 12 12 6 6 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 6 2 6 2 6 7 12 7 12 1 6 1 6 6 8 6 8 13 14 40 13 14 40 7 7 4 8 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 13 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00237 0.00254 0.00312 0.00374 0.00647 0.00714 0.00902 0.00924 0.01378 0.01652 0.02007 0.02169 0.02272 0.02288 0.02414 0.02555 0.03686 0.03993 0.04304 0.04417 0.04615 0.04770 0.04917 0.05091 0.05149 0.05215 0.05313 0.05327 0.05347 0.05386 0.05394 0.05460 0.05509 0.05583 0.05930 0.06382 0.06723 0.07347 0.07692 0.07843 0.08271 0.08556 0.08688 0.09064 0.10284 0.11442 0.12411 0.13454 0.14895 0.15427 0.15870 0.15967 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16014 0.16034 0.16060 0.16349 0.16460 0.16617 0.17337 0.20507 0.20679 0.21856 0.23464 0.24029 0.24978 0.25096 0.25747 0.27535 0.28379 0.28481 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0.00013 0.00013 0.00016 0.00015 0.00037 0.00033 0.00038 0.00040 0.00036 0.00040 0.00036 0.00032 0.00036 0.00023 0.00024 0.00025 0.00021 0.00023 0.00023 0.00024 0.00025 0.00026 0.00003 0.00003 0.00005 0.00004 0.00004 0.00006 0.00004 0.00003 0.00005 -0.00010 -0.00009 -0.00011 -0.00009 -0.00009 -0.00011 -0.00010 -0.00009 -0.00011 2.75213 2.06002 2.05578 2.05994 2.03583 2.62066 2.56497 2.57080 3.05543 2.47196 2.48857 1.91255 3.12942 3.12946 2.34208 2.91410 2.90466 2.90812 2.91419 2.90817 2.90466 2.89385 2.08293 2.07845 2.07054 2.07606 2.07957 2.07879 2.07390 2.06589 2.89389 2.08291 2.07841 2.07391 2.07881 2.06592 2.07056 2.07955 2.07610 2.07367 2.07486 1.90668 1.88274 1.90579 1.92298 1.92186 1.92322 2.28574 2.12411 1.87334 1.76235 2.39659 2.12424 2.23086 2.08773 1.96460 1.79311 2.03137 2.17443 2.07738 1.94318 1.94261 1.80930 2.02116 1.86565 1.86577 1.87246 1.91665 2.01579 1.88630 1.90782 1.86155 1.87239 2.01580 1.91657 1.90750 1.88681 1.86151 1.99385 1.91959 1.89153 1.91572 1.88283 1.85465 1.93930 1.94347 1.95025 1.87584 1.88220 1.86920 1.93536 1.94339 1.97495 1.86213 1.86841 1.87409 1.99352 1.91948 1.89189 1.91579 1.88291 1.85460 1.94368 1.93531 1.97483 1.86231 1.87404 1.86817 1.93962 1.95029 1.94325 1.88228 1.87567 1.86915 1.95295 1.90936 1.92110 1.90942 1.92109 1.84687 1.05941 -2.08169 -3.13345 0.00864 -1.04335 2.09874 3.14141 0.00067 -0.00020 -3.14094 0.00068 -3.14138 -3.14089 0.00023 0.00012 -3.14088 3.14104 0.00003 -1.14032 1.14322 -3.14020 2.00226 -1.99738 0.00238 3.14102 -0.00015 0.00001 3.14105 3.08209 -1.15506 0.95026 0.83988 2.88591 -1.29195 -1.23650 0.80953 2.91485 -3.08277 -0.95137 1.15386 -0.84027 1.29113 -2.88683 1.23604 -2.91575 -0.81052 -0.91816 -3.08130 1.18125 -2.98395 1.13610 -0.88454 1.27962 -0.88352 -2.90416 -0.97351 1.11701 -3.07669 1.06385 -3.12882 -1.03933 3.11349 -1.07917 1.01031 -3.14044 -1.06985 1.04305 1.02992 3.10051 -1.06978 -1.00545 1.06514 -3.10515 0.91883 3.08173 -1.18073 -1.27873 0.88417 2.90490 2.98477 -1.13551 0.88521 1.06582 3.13678 -1.04714 -3.10485 -1.03388 1.06538 -1.06905 1.00191 3.10118 0.97048 3.07400 -1.11989 -1.06705 1.03647 3.12577 -3.11657 -1.01305 1.07625 1.05212 -3.11215 -1.08984 -3.06585 -0.94694 1.07537 -1.05214 1.06678 3.08908 -1.05243 3.11187 1.08954 3.06587 0.94699 -1.07535 1.05214 -1.06675 -3.08908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001156 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.434678e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 2 4 4 5 6 7 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 5 9 10 11 3 4 5 7 12 6 7 8 13 14 40 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 21 30 31 32 33 34 35 36 37 38 39 1.4564 1.0901 1.0879 1.0901 1.0773 1.3868 1.3573 1.3604 1.6169 1.3081 1.3169 1.0121 1.656 1.656 1.2394 1.5421 1.5371 1.5389 1.5421 1.5389 1.5371 1.5314 1.1022 1.0999 1.0957 1.0986 1.1005 1.1 1.0975 1.0932 1.5314 1.1022 1.0998 1.0975 1.1001 1.0932 1.0957 1.1005 1.0986 1.0973 1.098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 5 5 5 9 9 10 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 13 13 13 24 24 25 13 13 13 27 27 28 14 14 14 21 21 30 14 14 14 32 32 33 14 14 14 35 35 36 15 15 15 18 18 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 9 10 11 10 11 11 4 5 5 7 12 12 2 6 6 7 6 8 8 13 14 40 14 40 40 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 21 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 18 38 39 38 39 39 109.2456 107.8733 109.1935 110.1784 110.1142 110.192 130.9638 121.7004 107.3358 100.9753 137.3178 121.7068 127.8198 119.619 112.5611 102.7399 116.3878 124.5852 119.0269 111.3384 111.2982 103.6644 115.8088 106.8936 106.8988 107.2816 109.8168 115.4963 108.0781 109.3096 106.6594 107.279 115.4969 109.8109 109.2924 108.1081 106.657 114.2393 109.9854 108.3758 109.7594 107.8799 106.2645 111.1147 111.3536 111.741 107.4772 107.8415 107.0973 110.8875 111.3486 113.1553 106.692 107.0528 107.3782 114.2214 109.9792 108.3963 109.7638 107.8836 106.2615 111.3672 110.8837 113.1471 106.7034 107.3748 107.0381 111.1322 111.743 111.342 107.8459 107.4677 107.0937 111.8985 109.3975 110.0702 109.401 110.0698 105.8176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 12 12 2 2 2 7 7 7 1 2 5 5 4 4 4 14 14 14 40 40 40 4 4 4 13 13 13 40 40 40 12 12 12 16 16 16 17 17 17 12 12 12 15 15 15 17 17 17 12 12 12 15 15 15 16 16 16 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 13 13 13 22 22 22 23 23 23 14 14 14 30 30 30 31 31 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 12 12 12 12 12 12 6 6 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 6 2 6 2 6 7 12 7 12 1 6 1 6 6 8 6 8 13 14 40 13 14 40 7 7 4 8 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 21 30 31 21 30 31 21 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 18 38 39 18 38 39 18 38 39 15 38 39 15 38 39 15 38 60.7069 -119.2603 -179.526 0.5069 -59.7723 120.2606 179.9965 0.0424 0.0028 -179.9513 0.0392 -179.9917 -179.9663 0.0027 -0.0078 -179.9657 179.9556 -0.0023 -65.3329 65.5088 -179.918 114.7201 -114.4383 0.135 179.9648 -0.0071 0.0095 179.9698 176.5922 -66.1787 54.4489 48.1236 165.3527 -74.0197 -70.8447 46.3844 167.012 -176.6314 -54.512 66.1083 -48.1431 73.9763 -165.4033 70.8223 -167.0583 -46.4379 -52.606 -176.5417 67.6831 -170.9676 65.0968 -50.6784 73.316 -50.6197 -166.3949 -55.7648 64.0135 -176.2676 60.9656 -179.2561 -59.5372 178.402 -61.8197 57.8992 -179.9381 -61.3026 59.7578 59.0087 177.6442 -61.2954 -57.6109 61.0246 -177.9149 52.6382 176.5614 -67.6587 -73.2718 50.6514 166.4313 171.0073 -65.0695 50.7104 61.0457 179.7051 -60.0182 -177.9173 -59.2579 61.0188 -61.2725 57.3869 177.6636 55.5915 176.1133 -64.1788 -61.1496 59.3722 179.0801 -178.5799 -58.0581 61.6498 60.2802 -178.3144 -62.446 -175.663 -54.2577 61.6108 -60.2853 61.12 176.9885 -60.2943 178.3024 62.4321 175.667 54.2636 -61.6067 60.2885 -61.1149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 1 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 5 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 1 No pseudopotential on this center. 23 1 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. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 40 40 40 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 0 0 0 0 0 196.95949999999993 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1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ 1.99623 0.66213 0.58548 0.76123 0.76581 0.58089 0.13130 0.35842 0.36180 0.00916 0.00520 0.00621 0.01251 0.00794 1.99617 0.68567 0.73205 0.66133 0.68258 0.43848 0.18441 0.28389 0.30604 0.00633 0.01323 0.00725 0.00807 0.01294 0.52093 0.26611 0.00228 0.00491 0.00564 1.99691 0.70173 0.82846 0.58780 0.57210 0.54456 0.13271 0.17277 0.17157 0.00976 0.00910 0.01097 0.01435 0.00737 1.99701 0.78790 0.83625 0.83923 0.83047 0.72821 0.32222 0.41261 0.40173 0.01605 0.01406 0.00796 0.01533 0.01385 1.99727 0.84009 0.70341 0.82664 0.80556 0.81987 0.17263 0.40881 0.38385 0.01295 0.01606 0.01083 0.01192 0.01894 1.99695 0.78530 0.79510 0.85909 0.86763 0.77203 0.29809 0.45122 0.46727 0.00866 0.01603 0.00490 0.01234 0.01501 0.49854 0.12865 0.01006 0.00587 0.00763 0.52409 0.27263 0.00273 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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 C C H C N N N H H H H B C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.244324 -0.018455 0.200119 0.239827 -0.222878 -0.028806 -0.349626 0.349255 0.192260 0.195818 0.192025 0.272425 -0.043633 -0.043483 -0.184022 -0.337962 -0.344878 -0.184067 -0.344932 -0.338133 -0.217204 0.069364 0.085625 0.098687 0.075108 0.082703 0.088040 0.074352 0.094555 0.069363 0.085768 0.074321 0.088054 0.094661 0.098631 0.082805 0.075105 0.091708 0.087987 -0.256165 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 57 58 59 60 61 62 63 64 65 66 O O O O O V V V V V -0.362384 -0.358765 -0.334321 -0.303713 -0.284678 0.020334 0.094101 0.155036 0.170491 0.172287 1.317999 1.232742 1.240124 1.215099 1.339055 2.093381 1.581068 1.140692 1.061104 1.054376 6.560420460222D+02 8.9529 3.7622 -1.9434 9.9037 -127.5616 -118.4438 -108.0801 -21.8500 13.6399 1.8104 -9.5331 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Gaussian 16 GINC-IRENE3035 ZOUBRITL QHBcycloMe2-H2 DZ 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 0 0 0 0 0 196.95949999999993 AuxInfo=1/0/N:16,17,19,20,1,21,15,18,2,4,13,14,12,7,6,5/E:(1,2,3,4)(7,8)(11,12)/CRV:9.3,10.3,13.4,15.2/rA:40nCC3HC3NN2NHHHHB4CCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;s1;s1;s1;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s12;/rC:1.5526,-.437,.2249;-.6418,-1.5176,.8609;-.2076,-2.1642,1.6052;-1.9545,-1.3704,.4386;.1143,-.6499,.1414;-.594,.0464,-.7099;-1.8149,-.4043,-.509;-2.5761,-.0206,-1.0547;2.0681,-1.366,-.019;1.8175,.3382,-.4909;1.8098,-.1197,1.2355;-3.3955,-2.0139,.7903;-3.4529,-3.6192,.3877;-3.8599,-1.6411,2.3355;-4.8264,-4.1558,.839;-3.3569,-3.7775,-1.1382;-2.3409,-4.4941,.9928;-5.1947,-2.3665,2.6003;-2.8521,-2.0121,3.4378;-4.1063,-.1286,2.4548;-5.1626,-3.8688,2.3051;-4.8889,-5.2395,.6475;-5.6031,-3.6878,.2166;-4.14,-3.2024,-1.6447;-2.389,-3.4219,-1.5172;-3.4583,-4.8291,-1.4461;-2.4505,-5.542,.6766;-1.3483,-4.1662,.6588;-2.3361,-4.4879,2.086;-5.5149,-2.198,3.6414;-5.9683,-1.9136,1.963;-1.8994,-1.4845,3.3027;-3.2334,-1.7274,4.4296;-2.6304,-3.082,3.4749;-4.8381,.2121,1.7138;-4.483,.1457,3.4517;-3.1814,.4413,2.291;-6.138,-4.309,2.5483;-4.4375,-4.3665,2.9624;-4.1739,-1.4233,.0277; QHBcycloMe2-H2 DZ 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 R38 R39 R40 R41 1 1 1 1 2 2 2 4 4 5 6 7 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 5 9 10 11 3 4 5 7 12 6 7 8 13 14 40 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 21 30 31 32 33 34 35 36 37 38 39 1.4564 1.0901 1.0879 1.0901 1.0773 1.3868 1.3573 1.3604 1.6169 1.3081 1.3169 1.0121 1.656 1.656 1.2394 1.5421 1.5371 1.5389 1.5421 1.5389 1.5371 1.5314 1.1022 1.0999 1.0957 1.0986 1.1005 1.1 1.0975 1.0932 1.5314 1.1022 1.0998 1.0975 1.1001 1.0932 1.0957 1.1005 1.0986 1.0973 1.098 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 5 5 5 9 9 10 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 13 13 13 24 24 25 13 13 13 27 27 28 14 14 14 21 21 30 14 14 14 32 32 33 14 14 14 35 35 36 15 15 15 18 18 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 9 10 11 10 11 11 4 5 5 7 12 12 2 6 6 7 6 8 8 13 14 40 14 40 40 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 21 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 18 38 39 38 39 39 109.2456 107.8733 109.1935 110.1784 110.1142 110.192 130.9638 121.7004 107.3358 100.9753 137.3178 121.7068 127.8198 119.619 112.5611 102.7399 116.3878 124.5852 119.0269 111.3384 111.2982 103.6644 115.8088 106.8936 106.8988 107.2816 109.8168 115.4963 108.0781 109.3096 106.6594 107.279 115.4969 109.8109 109.2924 108.1081 106.657 114.2393 109.9854 108.3758 109.7594 107.8799 106.2645 111.1147 111.3536 111.741 107.4772 107.8415 107.0973 110.8875 111.3486 113.1553 106.692 107.0528 107.3782 114.2214 109.9792 108.3963 109.7638 107.8836 106.2615 111.3672 110.8837 113.1471 106.7034 107.3748 107.0381 111.1322 111.743 111.342 107.8459 107.4677 107.0937 111.8985 109.3975 110.0702 109.401 110.0698 105.8176 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 12 12 2 2 2 7 7 7 1 2 5 5 4 4 4 14 14 14 40 40 40 4 4 4 13 13 13 40 40 40 12 12 12 16 16 16 17 17 17 12 12 12 15 15 15 17 17 17 12 12 12 15 15 15 16 16 16 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 13 13 13 22 22 22 23 23 23 14 14 14 30 30 30 31 31 31 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 12 12 12 12 12 12 6 6 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 6 2 6 2 6 7 12 7 12 1 6 1 6 6 8 6 8 13 14 40 13 14 40 7 7 4 8 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 21 30 31 21 30 31 21 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 18 38 39 18 38 39 18 38 39 15 38 39 15 38 39 15 38 39 60.7069 -119.2603 -179.526 0.5069 -59.7723 120.2606 179.9965 0.0424 0.0028 -179.9513 0.0392 -179.9917 -179.9663 0.0027 -0.0078 -179.9657 179.9556 -0.0023 -65.3329 65.5088 -179.918 114.7201 -114.4383 0.135 179.9648 -0.0071 0.0095 179.9698 176.5922 -66.1787 54.4489 48.1236 165.3527 -74.0197 -70.8447 46.3844 167.012 -176.6314 -54.512 66.1083 -48.1431 73.9763 -165.4033 70.8223 -167.0583 -46.4379 -52.606 -176.5417 67.6831 -170.9676 65.0968 -50.6784 73.316 -50.6197 -166.3949 -55.7648 64.0135 -176.2676 60.9656 -179.2561 -59.5372 178.402 -61.8197 57.8992 -179.9381 -61.3026 59.7578 59.0087 177.6442 -61.2954 -57.6109 61.0246 -177.9149 52.6382 176.5614 -67.6587 -73.2718 50.6514 166.4313 171.0073 -65.0695 50.7104 61.0457 179.7051 -60.0182 -177.9173 -59.2579 61.0188 -61.2725 57.3869 177.6636 55.5915 176.1133 -64.1788 -61.1496 59.3722 179.0801 -178.5799 -58.0581 61.6498 60.2802 -178.3144 -62.446 -175.663 -54.2577 61.6108 -60.2853 61.12 176.9885 -60.2943 178.3024 62.4321 175.667 54.2636 -61.6067 60.2885 -61.1149 -176.9852 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00003 0.00126 0.00220 0.00261 0.00361 0.00393 0.00537 0.00610 0.00853 0.00883 0.01142 0.01589 0.01802 0.01897 0.02154 0.03293 0.03744 0.03896 0.03911 0.03943 0.04069 0.04282 0.04533 0.04579 0.04655 0.04685 0.04686 0.04708 0.04743 0.04789 0.04801 0.04952 0.05035 0.05102 0.05206 0.05569 0.05588 0.06051 0.06094 0.06117 0.06702 0.07168 0.07508 0.07632 0.08402 0.08758 0.09962 0.10567 0.10686 0.11723 0.11859 0.11925 0.12184 0.12282 0.12959 0.13374 0.13791 0.13887 0.13987 0.14386 0.14674 0.15026 0.15199 0.15323 0.15706 0.15848 0.16905 0.17148 0.18294 0.18802 0.18906 0.20136 0.20810 0.22677 0.22735 0.24686 0.25436 0.26899 0.27428 0.27470 0.27539 0.27721 0.28154 0.29687 0.30772 0.32137 0.32321 0.32779 0.32850 0.32963 0.33054 0.33117 0.33144 0.33331 0.33456 0.33516 0.33853 0.33915 0.33962 0.34289 0.34330 0.34816 0.35138 0.35413 0.35739 0.36064 0.36464 0.38498 0.39145 0.41296 0.48041 0.49873 0.51111 0.59837 Angle between NR and scaled steps= 0.26 degrees. Angle between quadratic step and forces= 85.73 degrees. 1 2 3 0.01024623 0.00022386 0.00000008 0.00021705 0.00000044 0.00000044 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 R38 R39 R40 R41 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.75213 2.06002 2.05578 2.05994 2.03583 2.62067 2.56499 2.57081 3.05546 2.47196 2.48856 1.91255 3.12934 3.12943 2.34208 2.91411 2.90465 2.90810 2.91422 2.90815 2.90465 2.89384 2.08293 2.07845 2.07054 2.07606 2.07957 2.07879 2.07391 2.06589 2.89389 2.08291 2.07841 2.07392 2.07880 2.06591 2.07056 2.07955 2.07611 2.07368 2.07486 1.90670 1.88274 1.90579 1.92298 1.92186 1.92321 2.28575 2.12407 1.87336 1.76235 2.39665 2.12418 2.23088 2.08775 1.96456 1.79315 2.03135 2.17442 2.07741 1.94322 1.94252 1.80928 2.02125 1.86565 1.86574 1.87242 1.91666 2.01579 1.88632 1.90781 1.86156 1.87237 2.01580 1.91656 1.90751 1.88684 1.86152 1.99385 1.91961 1.89151 1.91566 1.88286 1.85467 1.93932 1.94349 1.95025 1.87583 1.88219 1.86920 1.93535 1.94340 1.97493 1.86213 1.86842 1.87410 1.99354 1.91950 1.89187 1.91574 1.88292 1.85461 1.94372 1.93529 1.97479 1.86233 1.87404 1.86817 1.93962 1.95028 1.94328 1.88227 1.87567 1.86914 1.95300 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Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 6.98D+01 2.35D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 5.16D+00 5.40D-01. 120 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 1.02D-01 3.75D-02. 120 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 8.35D-04 3.31D-03. 120 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 5.28D-06 2.11D-04. 120 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 2.40D-08 1.17D-05. 81 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 1.04D-10 7.49D-07. 12 vectors produced by pass 7 Test12= 1.73D-14 1.00D-09 XBig12= 4.34D-13 5.23D-08. 3 vectors produced by pass 8 Test12= 1.73D-14 1.00D-09 XBig12= 1.84D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 816 with 123 vectors. Isotropic polarizability for W= 0.000000 178.19 Bohr**3. 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ 1.99623 0.66213 0.58548 0.76123 0.76581 0.58089 0.13130 0.35842 0.36180 0.00916 0.00520 0.00621 0.01251 0.00794 1.99617 0.68567 0.73205 0.66133 0.68258 0.43848 0.18441 0.28389 0.30604 0.00633 0.01323 0.00725 0.00807 0.01294 0.52093 0.26611 0.00228 0.00491 0.00564 1.99691 0.70173 0.82846 0.58780 0.57210 0.54457 0.13271 0.17277 0.17157 0.00976 0.00910 0.01097 0.01435 0.00737 1.99701 0.78790 0.83625 0.83923 0.83047 0.72821 0.32222 0.41261 0.40173 0.01605 0.01406 0.00796 0.01533 0.01385 1.99727 0.84009 0.70341 0.82664 0.80556 0.81987 0.17263 0.40881 0.38385 0.01295 0.01606 0.01083 0.01192 0.01894 1.99695 0.78530 0.79510 0.85909 0.86763 0.77203 0.29809 0.45122 0.46727 0.00866 0.01603 0.00490 0.01234 0.01501 0.49854 0.12865 0.01006 0.00587 0.00763 0.52409 0.27263 0.00273 0.00573 0.00257 0.52235 0.27070 0.00172 0.00492 0.00448 0.52411 0.27284 0.00173 0.00277 0.00652 1.99704 0.50777 0.48867 0.54588 0.55134 0.21420 0.09317 0.13848 0.13765 0.01164 0.00930 0.01015 0.01105 0.01121 1.99751 0.64059 0.65427 0.73449 0.65652 0.57882 0.21117 0.32688 0.20361 0.01093 0.00718 0.00587 0.00711 0.00868 1.99750 0.64059 0.66295 0.65713 0.72516 0.57886 0.23022 0.20312 0.30819 0.00796 0.00855 0.00543 0.00979 0.00803 1.99692 0.65205 0.69704 0.69274 0.68669 0.56758 0.28458 0.30739 0.26010 0.00883 0.00965 0.00482 0.00977 0.00585 1.99662 0.65358 0.69598 0.69482 0.69862 0.59130 0.33713 0.33991 0.29682 0.00665 0.00761 0.00739 0.00718 0.00436 1.99661 0.65165 0.69665 0.69247 0.70367 0.59242 0.31201 0.33497 0.33150 0.01113 0.00356 0.00284 0.01093 0.00446 1.99692 0.65205 0.69294 0.68816 0.69538 0.56760 0.29161 0.24939 0.31109 0.00838 0.00894 0.00489 0.00849 0.00822 1.99661 0.65164 0.69770 0.70152 0.69356 0.59246 0.31739 0.33409 0.32706 0.01124 0.00531 0.00268 0.00746 0.00623 1.99662 0.65357 0.69424 0.69831 0.69686 0.59134 0.33711 0.29508 0.34182 0.00681 0.00658 0.00616 0.00490 0.00874 1.99687 0.64969 0.70022 0.69341 0.69382 0.56751 0.32330 0.27563 0.27870 0.00824 0.00747 0.00772 0.00687 0.00774 0.53112 0.38834 0.00220 0.00662 0.00235 0.53016 0.37296 0.00435 0.00320 0.00372 0.52647 0.36356 0.00466 0.00368 0.00294 0.52817 0.38542 0.00574 0.00287 0.00269 0.52679 0.37933 0.00237 0.00637 0.00243 0.52612 0.37463 0.00227 0.00625 0.00269 0.52831 0.38587 0.00580 0.00283 0.00284 0.52789 0.36579 0.00236 0.00242 0.00699 0.53113 0.38833 0.00258 0.00229 0.00631 0.53014 0.37283 0.00433 0.00302 0.00391 0.52831 0.38590 0.00554 0.00347 0.00246 0.52612 0.37462 0.00280 0.00264 0.00577 0.52788 0.36569 0.00253 0.00687 0.00238 0.52646 0.36362 0.00429 0.00247 0.00452 0.52678 0.37924 0.00285 0.00237 0.00596 0.52816 0.38543 0.00545 0.00334 0.00252 0.53263 0.36452 0.00579 0.00292 0.00244 0.53053 0.37003 0.00449 0.00314 0.00382 0.51440 0.73610 0.00230 0.00144 0.00193 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 36 37 38 39 40 C C H C N N N H H H H B C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.244324 -0.018454 0.200119 0.239827 -0.222878 -0.028806 -0.349627 0.349255 0.192260 0.195818 0.192025 0.272425 -0.043633 -0.043483 -0.184022 -0.337962 -0.344878 -0.184067 -0.344931 -0.338133 -0.217204 0.069363 0.085625 0.098687 0.075108 0.082703 0.088040 0.074352 0.094555 0.069363 0.085768 0.074320 0.088054 0.094661 0.098631 0.082805 0.075105 0.091708 0.087987 -0.256165 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 12 13 14 15 16 17 18 19 20 21 C C C N N N B C C C C C C C C C 0.335779 0.181665 0.239827 -0.222878 -0.028806 -0.000371 0.016260 -0.043633 -0.043483 -0.029033 -0.081463 -0.087931 -0.028936 -0.087896 -0.081593 -0.037508 -0.00000 195.783 18.015 172.305 -10.744 -9.048 166.491 184.520 6.213 169.072 0.829 -17.755 168.363 -20.8178 -13.3176 -10.0968 -5.6696 -0.0004 0.0002 0.0007 38.6808 57.0091 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.4179 38.4708 56.9131 62.9036 140.1952 141.2885 188.4986 199.2923 209.9351 248.9770 260.3442 269.6253 274.6957 286.3386 307.5247 310.8523 319.4529 351.8672 370.2975 398.1577 399.6105 431.1573 458.4575 481.2584 501.8359 559.1687 682.8202 687.2434 705.3168 724.5132 766.6858 770.2538 794.6172 835.1367 844.0177 866.2173 895.2737 918.4433 948.5628 955.0429 965.4287 975.1756 997.3914 1014.0495 1015.6082 1044.0706 1066.2471 1069.3551 1087.4689 1088.0686 1095.0138 1119.7176 1120.9959 1164.3063 1172.6671 1184.5787 1213.4577 1223.9949 1226.3421 1247.3058 1256.2442 1263.1876 1295.8178 1322.7712 1329.8148 1377.0513 1386.5415 1395.8114 1402.7727 1409.1586 1412.0191 1422.6165 1431.0158 1462.8502 1465.6376 1488.6000 1492.0103 1494.5449 1494.8196 1495.4152 1501.7044 1506.3253 1509.3018 1514.1719 1514.8360 1518.7547 1528.2885 1530.4372 1531.5049 1606.0290 2304.6966 3000.3261 3001.0672 3010.3078 3013.0682 3022.3344 3025.9268 3047.1771 3053.5876 3059.2418 3075.4104 3078.4390 3087.0025 3089.1547 3090.5972 3105.2570 3115.4842 3116.3494 3136.2620 3154.3358 3201.3455 3226.8701 3332.6738 3675.1030 1.1270 3.4196 2.9720 3.3343 3.1364 2.7354 1.4605 3.8081 2.5945 1.7832 1.4042 1.3812 1.4214 1.7634 2.2435 1.9574 1.4965 3.7398 2.4486 2.5252 2.7259 1.8904 2.9296 2.4970 2.4766 2.0554 3.9735 4.9780 5.5891 3.6766 1.7603 3.1105 1.4489 1.4854 2.1401 1.5328 2.5859 1.8011 1.5315 1.4566 1.8071 1.8594 1.6341 1.4068 1.2796 3.1867 1.6076 1.5218 1.7407 1.9737 2.5373 1.3586 1.6129 1.3344 1.6779 1.6611 2.6008 2.2497 2.4794 1.9391 2.7180 1.7998 1.8553 4.7600 1.3384 1.4011 1.5913 1.4863 1.2688 1.3125 3.4466 1.2315 1.2452 1.5550 2.0626 1.0877 2.2100 1.0471 1.0372 1.1225 1.0640 1.0576 1.0522 1.0889 1.0541 1.0523 1.0732 1.3450 1.1550 3.7031 1.0835 1.0630 1.0630 1.0399 1.0397 1.0442 1.0454 1.0722 1.0986 1.0868 1.0989 1.0989 1.0950 1.0950 1.1024 1.0325 1.0995 1.0996 1.0978 1.0931 1.1078 1.1070 1.1010 1.0837 0.0002 0.0030 0.0057 0.0078 0.0363 0.0322 0.0306 0.0891 0.0674 0.0651 0.0561 0.0592 0.0632 0.0852 0.1250 0.1114 0.0900 0.2728 0.1978 0.2359 0.2565 0.2071 0.3628 0.3407 0.3675 0.3786 1.0915 1.3852 1.6382 1.1371 0.6096 1.0873 0.5390 0.6104 0.8982 0.6776 1.2212 0.8951 0.8119 0.7828 0.9923 1.0418 0.9578 0.8523 0.7776 2.0467 1.0768 1.0253 1.2129 1.3767 1.7925 1.0036 1.1941 1.0658 1.3595 1.3733 2.2564 1.9858 2.1970 1.7774 2.5272 1.6920 1.8355 4.9071 1.3945 1.5654 1.8025 1.7061 1.4710 1.5355 4.0487 1.4684 1.5023 1.9606 2.6105 1.4200 2.8986 1.3781 1.3654 1.4790 1.4138 1.4139 1.4122 1.4709 1.4252 1.4301 1.4769 1.8560 1.5961 5.6276 3.3908 5.6379 5.6408 5.5522 5.5616 5.6196 5.6396 5.8657 6.0353 5.9928 6.1238 6.1357 6.1480 6.1568 6.2040 5.8657 6.2876 6.2917 6.3622 6.4080 6.6890 6.7914 7.2045 8.6234 0.0037 0.7612 1.0808 1.4825 0.7093 0.3412 0.1369 2.9360 0.2610 1.4657 0.0917 0.5646 0.6748 0.1100 0.2069 0.6438 0.2090 2.0199 1.4029 1.4719 4.2380 1.4038 0.3326 1.5972 2.6408 1.6150 3.3229 5.7283 3.2456 3.5985 34.2191 7.9986 58.5955 30.1543 2.3899 0.5024 1.4339 0.0150 0.6058 1.3790 1.0345 5.8714 8.7560 2.8341 7.8273 32.2766 0.5356 23.7544 0.0089 0.4327 83.1248 19.5360 16.4931 0.0193 31.7920 4.4160 4.6719 1.2888 6.6152 93.1061 12.2972 4.7497 2.0927 5.7534 1.0726 1.2334 6.6621 0.9278 0.3370 13.1386 37.6764 9.2250 4.0977 6.6810 10.0080 0.6295 21.0294 0.0360 17.5889 3.3143 0.0107 0.5182 7.2362 6.2611 0.5664 8.1908 4.2853 0.6155 6.1226 45.6500 269.6033 81.3623 71.4189 105.7096 61.2534 126.3999 59.2616 36.8514 12.4690 127.6683 48.3636 55.0343 46.6550 123.5729 115.5893 11.4844 25.1774 77.8624 56.2623 48.3382 1.8041 0.0047 5.4184 140.1270 -0.01 0.03 0.02 -0.00 0.02 0.02 -0.01 0.04 0.04 -0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.04 -0.04 0.00 -0.03 -0.02 0.01 -0.05 -0.05 0.01 -0.11 0.58 0.07 -0.36 -0.37 -0.10 0.57 -0.12 -0.00 0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 0.03 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.01 0.01 -0.00 -0.01 0.03 -0.00 -0.00 -0.01 -0.00 0.01 -0.02 -0.00 0.01 -0.00 0.00 0.03 -0.00 0.00 0.03 -0.00 -0.00 0.03 -0.02 0.00 0.01 -0.03 -0.00 0.02 -0.00 -0.01 -0.01 -0.01 0.00 -0.02 0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 -0.03 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.03 0.00 -0.01 0.03 -0.00 -0.00 0.03 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.02 0.02 -0.01 0.04 0.05 0.02 -0.13 -0.13 0.05 -0.27 -0.26 0.01 -0.05 -0.05 -0.00 0.01 0.01 -0.03 0.17 0.17 -0.02 0.13 0.13 -0.04 0.23 0.22 0.01 -0.03 0.36 0.04 -0.17 -0.17 -0.07 0.35 -0.03 0.01 -0.06 -0.06 -0.03 -0.06 0.00 0.04 0.01 -0.06 -0.03 -0.03 0.04 -0.05 -0.12 0.00 -0.03 -0.06 0.01 0.03 0.04 -0.02 0.04 0.03 -0.06 0.07 0.02 -0.11 -0.00 0.03 0.04 -0.05 -0.03 0.08 -0.03 -0.04 0.04 -0.06 -0.13 0.00 -0.06 -0.13 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AuxInfo=1/0/N:16,17,19,20,1,21,15,18,2,4,13,14,12,7,6,5/E:(1,2,3,4)(7,8)(11,12)/CRV:9.3,10.3,13.4,15.2/rA:40nCC3HC3NN2NHHHHB4CCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;s1;s1;s1;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s12;/rC:1.5526,-.437,.2249;-.6418,-1.5176,.8609;-.2076,-2.1642,1.6052;-1.9545,-1.3704,.4386;.1143,-.6499,.1414;-.594,.0464,-.7099;-1.8149,-.4043,-.509;-2.5761,-.0206,-1.0547;2.0681,-1.366,-.019;1.8175,.3382,-.4909;1.8098,-.1197,1.2355;-3.3955,-2.0139,.7903;-3.4529,-3.6192,.3877;-3.8599,-1.6411,2.3355;-4.8264,-4.1558,.839;-3.3569,-3.7775,-1.1382;-2.3409,-4.4941,.9928;-5.1947,-2.3665,2.6003;-2.8521,-2.0121,3.4378;-4.1063,-.1286,2.4548;-5.1626,-3.8688,2.3051;-4.8889,-5.2395,.6475;-5.6031,-3.6878,.2166;-4.14,-3.2024,-1.6447;-2.389,-3.4219,-1.5172;-3.4583,-4.8291,-1.4461;-2.4505,-5.542,.6766;-1.3483,-4.1662,.6588;-2.3361,-4.4879,2.086;-5.5149,-2.198,3.6414;-5.9683,-1.9136,1.963;-1.8994,-1.4845,3.3027;-3.2334,-1.7274,4.4296;-2.6304,-3.082,3.4749;-4.8381,.2121,1.7138;-4.483,.1457,3.4517;-3.1814,.4413,2.291;-6.138,-4.309,2.5483;-4.4375,-4.3665,2.9624;-4.1739,-1.4233,.0277; NProcShared=64 Mem=60GB OldChk=QHBcycloMe2-H2_DZ.chk Chk=QHBcycloMe2-H2.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=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=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=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=4,18=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 QHBcycloMe2-H2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "QHBcycloMe2-H2.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 26 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00021 0.00120 0.00220 0.00359 0.00385 0.00500 0.00568 0.00722 0.00838 0.00981 0.01494 0.01745 0.01885 0.02165 0.02192 0.03402 0.03742 0.03878 0.03922 0.04002 0.04107 0.04290 0.04522 0.04617 0.04654 0.04683 0.04685 0.04704 0.04747 0.04786 0.04804 0.04933 0.05072 0.05101 0.05227 0.05510 0.05619 0.06007 0.06065 0.06692 0.07169 0.07433 0.07624 0.08397 0.08550 0.08806 0.10235 0.10558 0.11514 0.11738 0.11818 0.11914 0.12174 0.12583 0.13277 0.13618 0.13785 0.13894 0.14112 0.14474 0.14826 0.15032 0.15144 0.15635 0.15693 0.16777 0.17117 0.17438 0.18670 0.18869 0.18917 0.20654 0.22203 0.22605 0.24678 0.25303 0.26562 0.26873 0.27378 0.27469 0.27607 0.28052 0.28785 0.29652 0.32133 0.32199 0.32647 0.32782 0.32846 0.32959 0.33059 0.33132 0.33196 0.33437 0.33482 0.33595 0.33765 0.33915 0.34215 0.34290 0.34817 0.34836 0.35297 0.35653 0.35890 0.36430 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0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 2.75282 2.05714 2.05403 2.05852 2.03311 2.61673 2.56203 2.56699 3.05187 2.46458 2.48298 1.91115 3.12594 3.12494 2.34026 2.91142 2.90214 2.90645 2.91153 2.90653 2.90213 2.89110 2.08085 2.07639 2.06872 2.07448 2.07810 2.07720 2.07163 2.06321 2.89117 2.08083 2.07633 2.07166 2.07723 2.06326 2.06870 2.07812 2.07448 2.07139 2.07257 1.90087 1.88453 1.90850 1.92299 1.92355 1.92279 2.28751 2.12324 1.87243 1.76449 2.38982 2.12887 2.22860 2.09177 1.96263 1.79809 2.02714 2.17772 2.07831 1.94249 1.94523 1.81331 2.02142 1.86224 1.86296 1.87385 1.91664 2.01523 1.88641 1.90679 1.86164 1.87393 2.01541 1.91626 1.90654 1.88684 1.86161 1.99419 1.91680 1.89092 1.91610 1.88438 1.85593 1.93852 1.94411 1.94698 1.87825 1.88314 1.86951 1.93147 1.94351 1.97527 1.86266 1.86956 1.87607 1.99400 1.91679 1.89109 1.91615 1.88439 1.85590 1.94367 1.93139 1.97533 1.86263 1.87617 1.86933 1.93860 1.94717 1.94372 1.88329 1.87796 1.86979 1.95350 1.90851 1.92144 1.90859 1.92147 1.84724 0.87963 -2.28457 2.96770 -0.19650 -1.22330 1.89569 -3.13947 -0.00409 -0.00154 3.13384 -0.02277 3.14003 3.12206 0.00168 0.00106 3.13701 -3.13553 0.00041 -1.14701 1.13854 3.13840 1.98740 -2.01024 -0.01038 -3.12322 -0.00098 -0.00010 -3.13639 3.08270 -1.15354 0.95150 0.83717 2.88412 -1.29402 -1.23336 0.81358 2.91863 -3.08162 -0.95057 1.15427 -0.83744 1.29361 -2.88473 1.23270 -2.91944 -0.81459 -0.91614 -3.07785 1.18503 -2.98273 1.13874 -0.88157 1.28121 -0.88050 -2.90081 -0.97457 1.11890 -3.07618 1.06451 -3.12520 -1.03710 3.11307 -1.07665 1.01146 3.13986 -1.07453 1.04126 1.02638 3.09518 -1.07222 -1.00865 1.06015 -3.10725 0.91668 3.07831 -1.18450 -1.28078 0.88085 2.90121 2.98310 -1.13846 0.88191 1.07165 3.14046 -1.04442 -3.09802 -1.02921 1.06909 -1.06263 1.00617 3.10448 0.97249 3.07448 -1.12040 -1.06672 1.03527 3.12358 -3.11517 -1.01319 1.07512 1.05013 -3.11540 -1.09295 -3.07097 -0.95332 1.06913 -1.05467 1.06297 3.08543 -1.05031 3.11527 1.09275 3.07090 0.95330 -1.06922 1.05461 -1.06300 -3.08551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000626 0.000073 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.051362e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 2 4 4 5 6 7 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 5 9 10 11 3 4 5 7 12 6 7 8 13 14 40 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 21 30 31 32 33 34 35 36 37 38 39 1.4567 1.0886 1.0869 1.0893 1.0759 1.3847 1.3558 1.3584 1.615 1.3042 1.3139 1.0113 1.6542 1.6536 1.2384 1.5407 1.5357 1.538 1.5407 1.5381 1.5357 1.5299 1.1011 1.0988 1.0947 1.0978 1.0997 1.0992 1.0963 1.0918 1.5299 1.1011 1.0987 1.0963 1.0992 1.0918 1.0947 1.0997 1.0978 1.0961 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 5 5 5 9 9 10 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 13 13 13 24 24 25 13 13 13 27 27 28 14 14 14 21 21 30 14 14 14 32 32 33 14 14 14 35 35 36 15 15 15 18 18 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 9 10 11 10 11 11 4 5 5 7 12 12 2 6 6 7 6 8 8 13 14 40 14 40 40 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 21 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 18 38 39 38 39 39 108.9115 107.9772 109.3479 110.1804 110.2096 110.168 131.0646 121.6527 107.2824 101.0978 136.9258 121.9755 127.6898 119.8493 112.45 103.0233 116.1465 124.7751 119.0776 111.2955 111.4539 103.8955 115.819 106.6976 106.7411 107.3632 109.8152 115.4649 108.0832 109.251 106.6643 107.3683 115.4745 109.7936 109.237 108.1075 106.6625 114.2587 109.8247 108.3418 109.7846 107.9666 106.3369 111.069 111.3898 111.554 107.6155 107.896 107.1152 110.6651 111.3556 113.1746 106.7226 107.1175 107.4904 114.2482 109.8244 108.3515 109.7876 107.9674 106.335 111.3643 110.6608 113.1787 106.7204 107.496 107.1047 111.0735 111.5649 111.367 107.9046 107.599 107.1306 111.9271 109.3497 110.0905 109.3542 110.0926 105.8387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 12 12 2 2 2 7 7 7 1 2 5 5 4 4 4 14 14 14 40 40 40 4 4 4 13 13 13 40 40 40 12 12 12 16 16 16 17 17 17 12 12 12 15 15 15 17 17 17 12 12 12 15 15 15 16 16 16 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 13 13 13 22 22 22 23 23 23 14 14 14 30 30 30 31 31 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 12 12 12 12 12 12 6 6 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 6 2 6 2 6 7 12 7 12 1 6 1 6 6 8 6 8 13 14 40 13 14 40 7 7 4 8 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 21 30 31 21 30 31 21 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 18 38 39 18 38 39 18 38 39 15 38 39 15 38 39 15 38 50.3887 -130.9101 170.0285 -11.2703 -70.097 108.6042 -179.8785 -0.2369 -0.0885 179.5531 -1.3082 179.9106 178.8778 0.0966 0.061 179.7361 -179.6505 0.0246 -65.7213 65.2308 179.8157 113.8641 -115.1838 -0.5989 -178.9444 -0.0564 -0.0059 -179.7006 176.6257 -66.0937 54.5172 47.9669 165.2475 -74.1417 -70.667 46.6136 167.2245 -176.5624 -54.4618 66.1368 -47.9811 74.1195 -165.2819 70.6288 -167.2706 -46.672 -52.4922 -176.3491 67.8956 -170.8987 65.2444 -50.5109 73.4074 -50.4496 -166.2049 -55.8381 64.1087 -176.2516 60.992 -179.0612 -59.4214 178.3652 -61.688 57.9518 179.8995 -61.567 59.6584 58.8063 177.3397 -61.4349 -57.7921 60.7413 -178.0333 52.5211 176.3741 -67.8677 -73.3845 50.4684 166.2266 170.9178 -65.2293 50.5289 61.4007 179.9342 -59.8413 -177.5035 -58.97 61.2545 -60.8847 57.6488 177.8733 55.7191 176.1541 -64.1946 -61.1191 59.3159 178.9672 -178.4872 -58.0523 61.5991 60.169 -178.4988 -62.6208 -175.9526 -54.6204 61.2576 -60.4278 60.9045 176.7824 -60.1779 178.4924 62.6106 175.9494 54.6197 -61.262 60.4249 -60.9048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 1 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 5 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 1 No pseudopotential on this center. 23 1 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. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 40 40 40 1.00e+00 60 F 0.000000 2.527370 0.000000 2.826147 1.077317 0.000000 3.635455 1.386796 2.245600 0.000000 1.456367 1.357334 2.130670 2.210730 0.000000 2.390658 2.217189 3.224288 2.275387 1.308105 0.000000 3.446695 2.119506 3.186002 1.360415 2.050634 1.316889 0.000000 4.342368 3.106739 4.156869 2.106685 3.010708 2.012934 1.012080 0.000000 1.090118 2.853215 2.907607 4.048547 2.087097 3.091752 4.030247 4.944772 0.000000 1.087872 3.364454 3.841499 4.243947 2.068086 2.438899 3.707551 4.444043 1.786048 0.000000 1.090073 2.846898 2.896021 4.045901 2.086410 3.096875 4.032738 4.948799 1.787153 1.786159 0.000000 5.223979 2.798968 3.293823 1.616879 3.821030 3.787344 2.603298 2.837011 5.561078 5.860809 5.557132 0.000000 5.933644 3.541639 3.759155 2.702796 4.647849 4.776484 3.717891 3.974814 5.976946 6.649073 6.376664 1.655974 0.000000 5.932892 3.541963 3.761096 2.702191 4.646563 4.773701 3.715159 3.970827 6.384365 6.643677 5.972426 1.656025 2.805801 0.000000 7.409323 4.946868 5.087866 4.020785 6.098232 6.162048 4.995983 5.074435 7.486851 8.130546 7.777319 2.576329 1.542081 3.081817 0.000000 6.092649 4.059036 4.477391 3.201173 4.844446 4.737026 3.761968 3.838102 6.041416 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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|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88491 0.17025 0.23359 0.23594 0.74123 0.43516 0.55246 0.55721 0.49973 0.11223 0.34157 0.35636 0.06811 -0.01252 0.00790 0.01818 0.01208 0.00711 0.00913 0.01720 0.01106 1.10438 0.88459 0.22891 0.20302 0.21051 0.75663 0.51221 0.48170 0.49274 0.47551 0.16160 0.26634 0.28020 0.00120 0.06931 0.06695 0.06095 0.00999 0.01988 0.01071 0.01185 0.01908 0.26894 0.46878 0.00555 -0.08524 0.00492 0.00984 0.01124 1.10477 0.88426 0.25912 0.17767 0.17361 0.78546 0.58005 0.43250 0.42446 0.52832 0.15821 0.20419 0.19596 0.68373 -0.09627 0.13576 0.13480 0.01555 0.01517 0.01517 0.02277 0.01258 1.09540 0.89595 0.26080 0.26544 0.26201 0.87179 0.60231 0.60827 0.60202 0.60703 0.30958 0.39148 0.37506 -0.31941 -0.05960 -0.08783 -0.09162 0.01295 0.01246 0.00657 0.01209 0.01205 1.09588 0.89542 0.21580 0.26466 0.25804 0.92834 0.51721 0.59874 0.58740 0.82371 0.13656 0.33959 0.31837 -0.15277 0.05437 0.05641 0.05188 0.01085 0.01354 0.00913 0.00986 0.01605 1.09536 0.89582 0.24671 0.27263 0.27558 0.86868 0.57709 0.62209 0.62756 0.62988 0.26293 0.41041 0.42251 -0.42678 0.14672 -0.01212 -0.01362 0.00730 0.01250 0.00438 0.01083 0.01174 0.26353 0.37953 -0.08626 -0.01119 0.01547 0.00976 0.01245 0.27000 0.47284 0.02562 -0.00261 0.00542 0.01153 0.00513 0.26934 0.46761 0.02073 -0.00221 0.00376 0.00791 0.01040 0.27002 0.47035 0.01985 -0.00437 0.00337 0.00712 0.01149 1.13188 0.85476 0.15066 0.17208 0.17401 0.58718 0.35068 0.38097 0.38455 0.18087 0.04715 0.15190 0.17379 -0.26980 0.16586 -0.03209 0.00892 0.02231 0.02014 0.02132 0.02165 0.02277 1.10444 0.88513 0.19698 0.22475 0.19743 0.72220 0.48290 0.53589 0.48232 0.52375 0.25377 0.35614 0.27314 -0.45352 -0.09762 0.03701 -0.03538 0.01850 0.01258 0.01046 0.01239 0.01475 1.10444 0.88513 0.20023 0.19754 0.22144 0.72218 0.48899 0.48213 0.53016 0.52360 0.26937 0.27145 0.34221 -0.45530 -0.02990 -0.06926 0.00822 0.01381 0.01445 0.00990 0.01663 0.01388 1.10438 0.88492 0.21231 0.21182 0.20879 0.73748 0.50812 0.50284 0.50406 0.47008 0.26113 0.34081 0.24874 -0.03541 0.00664 0.06794 -0.08871 0.01376 0.01530 0.00786 0.01468 0.00896 1.10434 0.88488 0.21368 0.21322 0.21239 0.73862 0.50394 0.50278 0.50562 0.47866 0.34301 0.34852 0.25714 0.26055 0.02656 0.04177 -0.02470 0.00962 0.01125 0.01123 0.01003 0.00609 1.10433 0.88483 0.21290 0.21147 0.21649 0.73681 0.50394 0.50153 0.50827 0.47370 0.29962 0.33510 0.32587 0.17594 0.04739 0.00480 0.00606 0.01567 0.00537 0.00424 0.01601 0.00650 1.10438 0.88492 0.21095 0.20902 0.21296 0.73749 0.50453 0.50582 0.50469 0.47008 0.27476 0.22780 0.34808 -0.03396 0.00945 -0.08408 0.05999 0.01276 0.01325 0.00801 0.01319 0.01335 1.10433 0.88483 0.21365 0.21590 0.21129 0.73680 0.50458 0.50688 0.50225 0.47380 0.30765 0.33192 0.32121 0.17638 0.04275 0.00238 0.01163 0.01649 0.00774 0.00394 0.01050 0.00912 1.10434 0.88488 0.21303 0.21228 0.21397 0.73863 0.50277 0.50539 0.50419 0.47860 0.34223 0.25634 0.35017 0.26104 0.03012 -0.03243 0.04580 0.00975 0.00918 0.00936 0.00707 0.01284 1.10433 0.88495 0.21504 0.21069 0.21091 0.73449 0.50714 0.50832 0.50898 0.46326 0.35611 0.25560 0.25416 0.22888 0.04397 -0.02584 -0.03254 0.01278 0.01133 0.01269 0.01029 0.01194 0.27417 0.48085 0.08853 -0.00702 0.00444 0.01199 0.00458 0.27439 0.47817 0.07456 -0.01161 0.00808 0.00614 0.00685 0.27284 0.47848 0.06172 -0.00727 0.00891 0.00729 0.00585 0.27290 0.48700 0.07651 -0.00854 0.01070 0.00581 0.00549 0.27204 0.48280 0.07779 0.00332 0.00492 0.01176 0.00498 0.27205 0.47958 0.07239 -0.01417 0.00470 0.01148 0.00550 0.27372 0.48365 0.09191 0.00007 0.01080 0.00571 0.00584 0.27438 0.47955 0.08837 0.01608 0.00498 0.00505 0.01316 0.27417 0.48085 0.08842 -0.00716 0.00502 0.00446 0.01153 0.27439 0.47817 0.07429 -0.01133 0.00802 0.00570 0.00735 0.27375 0.48367 0.09263 0.00396 0.01034 0.00696 0.00505 0.27205 0.47958 0.07237 -0.01385 0.00562 0.00538 0.01067 0.27437 0.47954 0.08837 0.01563 0.00527 0.01294 0.00497 0.27284 0.47850 0.06139 -0.00631 0.00827 0.00508 0.00870 0.27204 0.48278 0.07781 0.00327 0.00571 0.00485 0.01110 0.27288 0.48700 0.07685 -0.00767 0.01020 0.00660 0.00520 0.27426 0.48801 0.05220 -0.03991 0.01080 0.00590 0.00505 0.27476 0.48373 0.08437 0.01908 0.00869 0.00610 0.00728 0.26276 0.51743 0.35895 0.08938 0.00432 0.00285 0.00366 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 36 37 38 39 40 C C H C N N N H H H H B C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.363233 -0.328251 0.315961 -0.847840 0.355215 -0.049018 0.051775 0.416705 0.212062 0.222457 0.222165 0.278418 0.241980 0.238687 -0.206514 -0.659184 -0.596822 -0.207422 -0.595999 -0.659564 -0.487471 0.142476 0.163421 0.172178 0.150127 0.142395 0.168475 0.128293 0.118438 0.142713 0.163408 0.123648 0.168180 0.118912 0.171529 0.142442 0.148934 0.203690 0.115979 -0.239348 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 57 58 59 60 61 62 63 64 65 66 O O O O O V V V V V -0.369546 -0.365724 -0.341961 -0.312050 -0.293372 0.010191 0.031755 0.048022 0.051502 0.052267 1.332563 1.238993 1.249577 1.220651 1.351213 1.967127 0.157834 0.158000 0.264911 0.147169 6.577140692003D+02 8.9379 3.6199 -1.8118 9.8118 -129.3027 -120.3850 -110.3579 -21.3348 13.4045 1.5297 -9.2875 -0.3698 9.6573 -21.3348 13.4045 1.5297 990.6115 724.1709 -341.4804 350.2950 297.4592 -156.3839 311.3075 232.8809 -112.2039 -12.4565 -7721.6515 -4737.1534 -2071.7643 -2609.3437 1459.8097 -2510.3882 728.5209 1327.6602 731.3645 -2183.2210 -1629.8143 -1118.8192 290.9134 456.0544 -815.8108 0 -660.7832986 5.041E-9 5.308E-7 -6.9050391,-0.2749433,7.1799824,-15.861889,9.9659364,1.137292 C01 [X(C12H24B1N3)] 3.5164267 1.4241676 -0.7128185 0.000000677 -0.000001408 0.000000624 -0.000000192 -0.000000596 -0.000000518 0.000000101 -0.000000697 -0.000000603 0.000000093 -0.000000267 -0.000000081 -0.000000668 0.000001086 -0.000000844 -0.000000366 -0.000000019 -0.000000189 0.000000762 0.000000154 -0.000000238 -0.000000644 0.000000523 0.000000283 -0.000000223 -0.000000037 -0.000001599 -0.000000366 -0.000000456 -0.000000703 0.000000281 -0.000000312 -0.000001115 0.000000214 -0.000000289 0.000000278 -0.000000498 0.000000226 -0.000000189 0.000000309 -0.000000179 0.000000491 -0.000000445 0.000000237 0.000000216 -0.000000734 0.000000565 -0.000000374 -0.000000362 0.000000100 -0.000000319 0.000000096 0.000000042 0.000000634 0.000001041 -0.000000334 0.000000335 0.000000599 0.000000190 0.000000560 0.000000161 0.000000077 0.000000317 -0.000000475 0.000000354 -0.000000031 -0.000000388 0.000000563 0.000000428 -0.000000840 0.000000654 0.000000214 -0.000000795 0.000000425 -0.000000258 -0.000000993 0.000000605 -0.000000281 -0.000000527 0.000000093 -0.000000798 -0.000000249 0.000000230 -0.000000812 -0.000000137 -0.000000278 -0.000000555 0.000000686 -0.000000132 0.000000691 0.000000202 0.000000289 0.000000872 0.000000371 -0.000000529 0.000000010 0.000000754 -0.000000639 0.000000152 0.000000297 -0.000000647 -0.000000300 0.000000502 0.000000150 0.000000988 0.000000901 -0.000000307 0.000000946 0.000000676 -0.000000187 0.000000504 0.000000056 0.000000167 0.000000468 0.000000301 -0.000000071 0.000000092 -0.000000177 0.000000655 0.000000703 196.95949999999993 AuxInfo=1/0/N:16,17,19,20,1,21,15,18,2,4,13,14,12,7,6,5/E:(1,2,3,4)(7,8)(11,12)/CRV:9.3,10.3,13.4,15.2/rA:40nCC3HC3NN2NHHHHB4CCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;s1;s1;s1;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s12;/rC:1.5477,-.4399,.2378;-.6492,-1.5164,.8622;-.2186,-2.1595,1.6095;-1.9583,-1.3654,.4369;.1113,-.6603,.1364;-.5926,.0301,-.7173;-1.8148,-.4087,-.5167;-2.5708,-.0277,-1.0699;2.0556,-1.402,.2028;1.8529,.1761,-.6041;1.7695,.0688,1.1752;-3.3959,-2.0097,.7924;-3.4541,-3.6114,.3834;-3.8572,-1.6437,2.3377;-4.8236,-4.1523,.8368;-3.3631,-3.7628,-1.1422;-2.34,-4.4874,.9807;-5.1885,-2.3718,2.6048;-2.8466,-2.0165,3.4356;-4.1057,-.1334,2.4624;-5.1561,-3.8714,2.3034;-4.8807,-5.2346,.6423;-5.602,-3.6855,.2174;-4.1484,-3.187,-1.6423;-2.3968,-3.4072,-1.5229;-3.4658,-4.8133,-1.4508;-2.4549,-5.5328,.6609;-1.3501,-4.1607,.6414;-2.33,-4.4846,2.0725;-5.501,-2.2078,3.6479;-5.9646,-1.916,1.9745;-1.8985,-1.4822,3.3038;-3.2311,-1.7386,4.4272;-2.6201,-3.0841,3.4667;-4.8406,.2067,1.7258;-4.4799,.1336,3.4614;-3.1831,.4386,2.2992;-6.1302,-4.3117,2.5458;-4.4307,-4.3714,2.9566;-4.1808,-1.4207,.0369; Gaussian 16 GINC-IRENE3035 ZOUBRITL QHBcycloMe2-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 0 0 0 0 0 196.95949999999993 AuxInfo=1/0/N:16,17,19,20,1,21,15,18,2,4,13,14,12,7,6,5/E:(1,2,3,4)(7,8)(11,12)/CRV:9.3,10.3,13.4,15.2/rA:40nCC3HC3NN2NHHHHB4CCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;s1;s1;s1;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s12;/rC:1.5477,-.4399,.2378;-.6492,-1.5164,.8622;-.2186,-2.1595,1.6095;-1.9583,-1.3654,.4369;.1113,-.6603,.1364;-.5926,.0301,-.7173;-1.8148,-.4087,-.5167;-2.5708,-.0277,-1.0699;2.0556,-1.402,.2028;1.8529,.1761,-.6041;1.7695,.0688,1.1752;-3.3959,-2.0097,.7924;-3.4541,-3.6114,.3834;-3.8572,-1.6437,2.3377;-4.8236,-4.1523,.8368;-3.3631,-3.7628,-1.1422;-2.34,-4.4874,.9807;-5.1885,-2.3718,2.6048;-2.8466,-2.0165,3.4356;-4.1057,-.1334,2.4624;-5.1561,-3.8714,2.3034;-4.8807,-5.2346,.6423;-5.602,-3.6855,.2174;-4.1484,-3.187,-1.6423;-2.3968,-3.4072,-1.5229;-3.4658,-4.8133,-1.4508;-2.4549,-5.5328,.6609;-1.3501,-4.1607,.6414;-2.33,-4.4846,2.0725;-5.501,-2.2078,3.6479;-5.9646,-1.916,1.9745;-1.8985,-1.4822,3.3038;-3.2311,-1.7386,4.4272;-2.6201,-3.0841,3.4667;-4.8406,.2067,1.7258;-4.4799,.1336,3.4614;-3.1831,.4386,2.2992;-6.1302,-4.3117,2.5458;-4.4307,-4.3714,2.9566;-4.1808,-1.4207,.0369; QHBcycloMe2-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 R38 R39 R40 R41 1 1 1 1 2 2 2 4 4 5 6 7 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 5 9 10 11 3 4 5 7 12 6 7 8 13 14 40 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 21 30 31 32 33 34 35 36 37 38 39 1.4567 1.0886 1.0869 1.0893 1.0759 1.3847 1.3558 1.3584 1.615 1.3042 1.3139 1.0113 1.6542 1.6536 1.2384 1.5407 1.5357 1.538 1.5407 1.5381 1.5357 1.5299 1.1011 1.0988 1.0947 1.0978 1.0997 1.0992 1.0963 1.0918 1.5299 1.1011 1.0987 1.0963 1.0992 1.0918 1.0947 1.0997 1.0978 1.0961 1.0968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 5 5 5 9 9 10 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 13 13 13 24 24 25 13 13 13 27 27 28 14 14 14 21 21 30 14 14 14 32 32 33 14 14 14 35 35 36 15 15 15 18 18 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 9 10 11 10 11 11 4 5 5 7 12 12 2 6 6 7 6 8 8 13 14 40 14 40 40 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 21 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 18 38 39 38 39 39 108.9115 107.9772 109.3479 110.1804 110.2096 110.168 131.0646 121.6527 107.2824 101.0978 136.9258 121.9755 127.6898 119.8493 112.45 103.0233 116.1465 124.7751 119.0776 111.2955 111.4539 103.8955 115.819 106.6976 106.7411 107.3632 109.8152 115.4649 108.0832 109.251 106.6643 107.3683 115.4745 109.7936 109.237 108.1075 106.6625 114.2587 109.8247 108.3418 109.7846 107.9666 106.3369 111.069 111.3898 111.554 107.6155 107.896 107.1152 110.6651 111.3556 113.1746 106.7226 107.1175 107.4904 114.2482 109.8244 108.3515 109.7876 107.9674 106.335 111.3643 110.6608 113.1787 106.7204 107.496 107.1047 111.0735 111.5649 111.367 107.9046 107.599 107.1306 111.9271 109.3497 110.0905 109.3542 110.0926 105.8387 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 12 12 2 2 2 7 7 7 1 2 5 5 4 4 4 14 14 14 40 40 40 4 4 4 13 13 13 40 40 40 12 12 12 16 16 16 17 17 17 12 12 12 15 15 15 17 17 17 12 12 12 15 15 15 16 16 16 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 13 13 13 22 22 22 23 23 23 14 14 14 30 30 30 31 31 31 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 12 12 12 12 12 12 6 6 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 6 2 6 2 6 7 12 7 12 1 6 1 6 6 8 6 8 13 14 40 13 14 40 7 7 4 8 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 21 30 31 21 30 31 21 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 18 38 39 18 38 39 18 38 39 15 38 39 15 38 39 15 38 39 50.3887 -130.9101 170.0285 -11.2703 -70.097 108.6042 -179.8785 -0.2369 -0.0885 179.5531 -1.3082 179.9106 178.8778 0.0966 0.061 179.7361 -179.6505 0.0246 -65.7213 65.2308 179.8157 113.8641 -115.1838 -0.5989 -178.9444 -0.0564 -0.0059 -179.7006 176.6257 -66.0937 54.5172 47.9669 165.2475 -74.1417 -70.667 46.6136 167.2245 -176.5624 -54.4618 66.1368 -47.9811 74.1195 -165.2819 70.6288 -167.2706 -46.672 -52.4922 -176.3491 67.8956 -170.8987 65.2444 -50.5109 73.4074 -50.4496 -166.2049 -55.8381 64.1087 -176.2516 60.992 -179.0612 -59.4214 178.3652 -61.688 57.9518 179.8995 -61.567 59.6584 58.8063 177.3397 -61.4349 -57.7921 60.7413 -178.0333 52.5211 176.3741 -67.8677 -73.3845 50.4684 166.2266 170.9178 -65.2293 50.5289 61.4007 179.9342 -59.8413 -177.5035 -58.97 61.2545 -60.8847 57.6488 177.8733 55.7191 176.1541 -64.1946 -61.1191 59.3159 178.9672 -178.4872 -58.0523 61.5991 60.169 -178.4988 -62.6208 -175.9526 -54.6204 61.2576 -60.4278 60.9045 176.7824 -60.1779 178.4924 62.6106 175.9494 54.6197 -61.262 60.4249 -60.9048 -176.7866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00144 0.00224 0.00274 0.00355 0.00384 0.00551 0.00613 0.00859 0.00894 0.01162 0.01587 0.01800 0.01897 0.02209 0.03283 0.03697 0.03837 0.03859 0.03871 0.04013 0.04232 0.04442 0.04484 0.04555 0.04569 0.04583 0.04590 0.04674 0.04691 0.04735 0.04912 0.04928 0.05071 0.05160 0.05541 0.05549 0.05986 0.05992 0.06029 0.06673 0.07086 0.07384 0.07542 0.08351 0.08740 0.10052 0.10490 0.10639 0.11449 0.11570 0.11891 0.11949 0.11982 0.12974 0.13274 0.13581 0.13710 0.13795 0.14252 0.14516 0.14746 0.14922 0.15312 0.15591 0.15653 0.16752 0.16918 0.18025 0.18408 0.18708 0.20120 0.20792 0.22512 0.22612 0.24527 0.25305 0.26704 0.26991 0.27168 0.27226 0.27469 0.27943 0.29564 0.30700 0.31685 0.31874 0.32265 0.32306 0.32455 0.32548 0.32669 0.32742 0.32927 0.32956 0.32996 0.33402 0.33508 0.33588 0.33813 0.33874 0.34409 0.34516 0.34971 0.35517 0.35539 0.36028 0.37980 0.38562 0.40685 0.47390 0.49143 0.50415 0.59333 Angle between quadratic step and forces= 83.34 degrees. 1 2 0.00002664 0.00000000 0.00000000 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 R38 R39 R40 R41 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.75281 2.05715 2.05403 2.05852 2.03311 2.61673 2.56202 2.56698 3.05187 2.46458 2.48299 1.91114 3.12595 3.12493 2.34026 2.91141 2.90213 2.90644 2.91152 2.90653 2.90212 2.89109 2.08085 2.07639 2.06872 2.07448 2.07810 2.07720 2.07163 2.06321 2.89117 2.08083 2.07633 2.07166 2.07723 2.06326 2.06870 2.07812 2.07448 2.07139 2.07257 1.90086 1.88456 1.90848 1.92301 1.92352 1.92279 2.28751 2.12324 1.87243 1.76449 2.38981 2.12887 2.22861 2.09176 1.96262 1.79810 2.02714 2.17774 2.07830 1.94247 1.94524 1.81332 2.02142 1.86222 1.86298 1.87384 1.91664 2.01524 1.88641 1.90679 1.86164 1.87393 2.01541 1.91626 1.90654 1.88683 1.86161 1.99419 1.91680 1.89092 1.91610 1.88437 1.85593 1.93852 1.94412 1.94698 1.87824 1.88314 1.86951 1.93147 1.94352 1.97527 1.86266 1.86955 1.87606 1.99401 1.91680 1.89109 1.91615 1.88439 1.85590 1.94367 1.93140 1.97534 1.86262 1.87616 1.86933 1.93860 1.94718 1.94372 1.88329 1.87796 1.86978 1.95350 1.90851 1.92144 1.90859 1.92148 1.84723 0.87945 -2.28481 2.96756 -0.19670 -1.22342 1.89550 -3.13947 -0.00413 -0.00155 3.13379 -0.02283 3.14003 3.12201 0.00169 0.00106 3.13699 -3.13549 0.00043 -1.14705 1.13849 3.13838 1.98730 -2.01034 -0.01045 -3.12317 -0.00098 -0.00010 -3.13637 3.08270 -1.15355 0.95150 0.83718 2.88411 -1.29402 -1.23337 0.81356 2.91862 -3.08159 -0.95054 1.15431 -0.83743 1.29363 -2.88471 1.23271 -2.91942 -0.81458 -0.91616 -3.07787 1.18500 -2.98274 1.13873 -0.88158 1.28120 -0.88051 -2.90082 -0.97456 1.11891 -3.07617 1.06451 -3.12521 -1.03710 3.11306 -1.07666 1.01145 3.13984 -1.07455 1.04123 1.02636 3.09516 -1.07224 -1.00866 1.06014 -3.10727 0.91667 3.07831 -1.18452 -1.28080 0.88084 2.90120 2.98308 -1.13847 0.88190 1.07165 3.14044 -1.04443 -3.09802 -1.02922 1.06909 -1.06264 1.00616 3.10447 0.97248 3.07447 -1.12041 -1.06673 1.03526 3.12357 -3.11519 -1.01320 1.07511 1.05015 -3.11539 -1.09294 -3.07095 -0.95330 1.06915 -1.05466 1.06298 3.08544 -1.05030 3.11528 1.09276 3.07090 0.95329 -1.06922 1.05461 -1.06299 -3.08551 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 -0.00001 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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00010 0.00012 0.00009 0.00012 0.00009 0.00011 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.75281 2.05715 2.05403 2.05852 2.03311 2.61673 2.56202 2.56698 3.05187 2.46458 2.48299 1.91114 3.12595 3.12493 2.34026 2.91141 2.90214 2.90644 2.91152 2.90653 2.90212 2.89109 2.08085 2.07639 2.06872 2.07448 2.07810 2.07720 2.07163 2.06321 2.89117 2.08083 2.07633 2.07166 2.07723 2.06326 2.06870 2.07812 2.07448 2.07139 2.07257 1.90087 1.88455 1.90848 1.92301 1.92353 1.92279 2.28751 2.12324 1.87243 1.76449 2.38980 2.12888 2.22861 2.09177 1.96262 1.79810 2.02714 2.17774 2.07830 1.94247 1.94524 1.81332 2.02142 1.86223 1.86298 1.87384 1.91664 2.01524 1.88641 1.90679 1.86164 1.87393 2.01541 1.91626 1.90654 1.88683 1.86161 1.99419 1.91680 1.89092 1.91610 1.88437 1.85593 1.93852 1.94412 1.94698 1.87825 1.88314 1.86951 1.93147 1.94352 1.97527 1.86266 1.86955 1.87606 1.99400 1.91680 1.89109 1.91615 1.88439 1.85590 1.94367 1.93139 1.97534 1.86262 1.87616 1.86933 1.93860 1.94717 1.94372 1.88329 1.87796 1.86978 1.95350 1.90851 1.92144 1.90859 1.92148 1.84723 0.87955 -2.28469 2.96765 -0.19659 -1.22333 1.89561 -3.13947 -0.00412 -0.00154 3.13381 -0.02281 3.14003 3.12202 0.00168 0.00106 3.13699 -3.13550 0.00043 -1.14706 1.13849 3.13837 1.98731 -2.01032 -0.01045 -3.12319 -0.00098 -0.00010 -3.13638 3.08270 -1.15355 0.95150 0.83718 2.88411 -1.29402 -1.23337 0.81356 2.91862 -3.08160 -0.95054 1.15430 -0.83743 1.29362 -2.88472 1.23271 -2.91942 -0.81458 -0.91615 -3.07787 1.18501 -2.98274 1.13873 -0.88158 1.28120 -0.88051 -2.90082 -0.97456 1.11891 -3.07617 1.06451 -3.12520 -1.03710 3.11306 -1.07665 1.01145 3.13986 -1.07452 1.04126 1.02638 3.09518 -1.07222 -1.00864 1.06016 -3.10725 0.91667 3.07831 -1.18451 -1.28080 0.88084 2.90121 2.98308 -1.13846 0.88190 1.07166 3.14046 -1.04441 -3.09801 -1.02921 1.06911 -1.06262 1.00618 3.10449 0.97249 3.07447 -1.12040 -1.06672 1.03527 3.12357 -3.11518 -1.01319 1.07512 1.05014 -3.11539 -1.09294 -3.07096 -0.95331 1.06915 -1.05467 1.06298 3.08543 -1.05031 3.11527 1.09276 3.07089 0.95329 -1.06923 1.05461 -1.06299 -3.08551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000229 0.000027 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.125925e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 2 4 4 5 6 7 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 5 9 10 11 3 4 5 7 12 6 7 8 13 14 40 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 21 30 31 32 33 34 35 36 37 38 39 1.4567 1.0886 1.0869 1.0893 1.0759 1.3847 1.3558 1.3584 1.615 1.3042 1.3139 1.0113 1.6542 1.6536 1.2384 1.5407 1.5357 1.538 1.5407 1.5381 1.5357 1.5299 1.1011 1.0988 1.0947 1.0978 1.0997 1.0992 1.0963 1.0918 1.5299 1.1011 1.0987 1.0963 1.0992 1.0918 1.0947 1.0997 1.0978 1.0961 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 5 5 5 9 9 10 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 13 13 13 24 24 25 13 13 13 27 27 28 14 14 14 21 21 30 14 14 14 32 32 33 14 14 14 35 35 36 15 15 15 18 18 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 9 10 11 10 11 11 4 5 5 7 12 12 2 6 6 7 6 8 8 13 14 40 14 40 40 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 21 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 18 38 39 38 39 39 108.9115 107.9772 109.3479 110.1804 110.2096 110.168 131.0646 121.6527 107.2824 101.0978 136.9258 121.9755 127.6898 119.8493 112.45 103.0233 116.1465 124.7751 119.0776 111.2955 111.4539 103.8955 115.819 106.6976 106.7411 107.3632 109.8152 115.4649 108.0832 109.251 106.6643 107.3683 115.4745 109.7936 109.237 108.1075 106.6625 114.2587 109.8247 108.3418 109.7846 107.9666 106.3369 111.069 111.3898 111.554 107.6155 107.896 107.1152 110.6651 111.3556 113.1746 106.7226 107.1175 107.4904 114.2482 109.8244 108.3515 109.7876 107.9674 106.335 111.3643 110.6608 113.1787 106.7204 107.496 107.1047 111.0735 111.5649 111.367 107.9046 107.599 107.1306 111.9271 109.3497 110.0905 109.3542 110.0926 105.8387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 12 12 2 2 2 7 7 7 1 2 5 5 4 4 4 14 14 14 40 40 40 4 4 4 13 13 13 40 40 40 12 12 12 16 16 16 17 17 17 12 12 12 15 15 15 17 17 17 12 12 12 15 15 15 16 16 16 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 13 13 13 22 22 22 23 23 23 14 14 14 30 30 30 31 31 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 12 12 12 12 12 12 6 6 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 6 2 6 2 6 7 12 7 12 1 6 1 6 6 8 6 8 13 14 40 13 14 40 7 7 4 8 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 21 30 31 21 30 31 21 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 18 38 39 18 38 39 18 38 39 15 38 39 15 38 39 15 38 50.3887 -130.9101 170.0285 -11.2703 -70.097 108.6042 -179.8785 -0.2369 -0.0885 179.5531 -1.3082 179.9106 178.8778 0.0966 0.061 179.7361 -179.6505 0.0246 -65.7213 65.2308 179.8157 113.8641 -115.1838 -0.5989 -178.9444 -0.0564 -0.0059 -179.7006 176.6257 -66.0937 54.5172 47.9669 165.2475 -74.1417 -70.667 46.6136 167.2245 -176.5624 -54.4618 66.1368 -47.9811 74.1195 -165.2819 70.6288 -167.2706 -46.672 -52.4922 -176.3491 67.8956 -170.8987 65.2444 -50.5109 73.4074 -50.4496 -166.2049 -55.8381 64.1087 -176.2516 60.992 -179.0612 -59.4214 178.3652 -61.688 57.9518 179.8995 -61.567 59.6584 58.8063 177.3397 -61.4349 -57.7921 60.7413 -178.0333 52.5211 176.3741 -67.8677 -73.3845 50.4684 166.2266 170.9178 -65.2293 50.5289 61.4007 179.9342 -59.8413 -177.5035 -58.97 61.2545 -60.8847 57.6488 177.8733 55.7191 176.1541 -64.1946 -61.1191 59.3159 178.9672 -178.4872 -58.0523 61.5991 60.169 -178.4988 -62.6208 -175.9526 -54.6204 61.2576 -60.4278 60.9045 176.7824 -60.1779 178.4924 62.6106 175.9494 54.6197 -61.262 60.4249 -60.9048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 2.524892 0.000000 2.821035 1.075876 0.000000 3.631594 1.384716 2.243268 0.000000 1.456724 1.355763 2.127556 2.207030 0.000000 2.390435 2.211219 3.216843 2.268192 1.304200 0.000000 3.446245 2.118200 3.183354 1.358387 2.049318 1.313940 0.000000 4.340762 3.105107 4.154122 2.105969 3.008182 2.010185 1.011334 0.000000 1.088596 2.786411 2.779311 4.020955 2.082070 3.148169 4.060121 4.991268 0.000000 1.086946 3.357821 3.827007 4.240902 2.069029 2.452475 3.715020 4.452804 1.784062 0.000000 1.089320 2.908722 3.017622 4.061821 2.088088 3.026980 3.992165 4.887506 1.786326 1.784522 0.000000 5.216444 2.791536 3.284150 1.614979 3.814716 3.781304 2.603233 2.842057 5.516921 5.854728 5.581016 0.000000 5.924382 3.533577 3.752396 2.699057 4.634953 4.760270 3.708755 3.966796 5.938983 6.594308 6.438710 1.654181 0.000000 5.922165 3.533372 3.746474 2.701154 4.643531 4.774118 3.720796 3.984719 6.291126 6.676180 5.995314 1.653641 2.802420 0.000000 7.398286 4.937059 5.076923 4.017025 6.085919 6.148856 4.989898 5.071751 7.435732 8.086211 7.835876 2.575079 1.540654 3.078864 0.000000 6.087890 4.053305 4.475565 3.196001 4.830331 4.716130 3.746769 3.818904 6.061765 6.558280 6.811371 2.610968 1.535744 4.104129 2.490171 0.000000 5.661139 3.420502 3.211701 3.191904 4.622631 5.132655 4.376497 4.914010 5.426419 6.468399 6.138754 2.699927 1.538024 3.497100 2.510310 2.465502 0.000000 7.396760 4.937020 5.073118 4.018327 6.091889 6.158553 4.997965 5.084351 7.693408 8.146820 7.510932 2.574765 3.078932 1.540711 2.535633 4.393988 3.902307 0.000000 5.658776 3.420705 3.203396 3.194538 4.633971 5.149328 4.389789 4.932622 5.904314 6.573607 5.546730 2.699642 3.496967 1.538068 3.901785 4.926677 3.519693 2.510174 0.000000 6.083087 4.052259 4.465700 3.198703 4.844734 4.741191 3.768163 3.852768 6.684152 6.708516 6.017942 2.610167 4.104084 1.535737 4.394237 5.168815 4.926514 2.490595 2.465503 0.000000 7.809200 5.285432 5.271805 4.470996 6.538618 6.720991 5.577425 5.730361 7.906972 8.600140 8.047481 2.974461 2.578959 2.578888 1.529900 3.885729 3.171728 1.529940 3.171144 3.886012 0.000000 8.029776 5.637296 5.668098 4.853149 6.789745 6.924792 5.833704 5.948037 7.936894 8.727560 8.522591 3.553476 2.176421 4.100723 1.101137 2.766525 2.669847 3.484543 4.721841 5.471324 2.166458 0.000000 7.851929 5.445288 5.766125 4.325212 6.465344 6.306573 5.061535 4.921872 7.990854 8.435758 8.327707 2.829473 2.155539 3.421817 1.098778 2.620458 3.444777 2.756247 4.553524 4.460545 2.141254 1.760815 0.000000 6.597531 4.616070 5.203269 3.526738 5.262460 4.883508 3.798886 3.577384 6.714226 6.957280 7.318465 2.807185 2.183045 4.278641 2.744725 1.094721 3.441238 4.447993 5.371202 5.116107 4.129505 3.154137 2.412426 0.000000 5.240641 3.509685 4.014147 2.863892 4.073016 3.964693 3.215884 3.414176 5.179082 5.634188 6.059707 2.883014 2.189368 4.488460 3.465877 1.097768 2.727290 5.089556 5.169379 5.433240 4.740227 3.767888 3.657712 1.769428 0.000000 6.863899 4.914529 5.191580 4.209943 5.706331 5.678995 4.795659 4.883445 6.697524 7.341589 7.624847 3.591241 2.192874 4.954953 2.741074 1.099684 2.699245 5.037540 5.664076 6.133799 4.223570 2.561351 2.935616 1.774142 1.767751 0.000000 6.491325 4.408225 4.156933 4.202806 5.531881 6.025995 5.296435 5.771921 6.133310 7.262812 7.034710 3.648964 2.183352 4.461219 2.747302 2.684936 1.099209 4.609077 4.496240 5.926522 3.571395 2.444129 3.676036 3.698077 3.048003 2.449254 0.000000 4.733357 2.744550 2.494514 2.868007 3.826718 4.470168 3.954041 4.636870 4.404712 5.533377 5.282548 2.972407 2.189814 3.936791 3.479060 2.718778 1.096259 4.667905 3.826858 5.208544 4.163208 3.690318 4.299335 3.740883 2.519401 3.046168 1.761676 0.000000 5.895977 3.619445 3.174715 3.541561 4.932964 5.584243 4.856144 5.458636 5.677309 6.810515 6.192276 2.983289 2.208895 3.236229 2.802810 3.452897 1.091805 3.594272 2.866419 4.715748 2.901122 3.018925 3.845248 4.334792 3.753914 3.716380 1.762603 1.764445 0.000000 8.027409 5.637260 5.662339 4.854991 6.798856 6.939428 5.845429 5.966282 8.343966 8.822874 8.009850 3.553091 4.100843 2.176461 3.484548 5.471122 4.722550 1.101127 2.669773 2.766892 2.166524 4.310389 3.736597 5.547471 6.149076 6.076746 5.408894 5.484831 4.209642 0.000000 7.850439 5.445191 5.762736 4.326354 6.470867 6.315911 5.069382 4.934723 8.229642 8.493453 8.024572 2.829132 3.421732 2.155691 2.756233 4.459984 4.553806 1.098746 3.444790 2.621289 2.141276 3.736607 2.519916 4.242025 5.213791 5.135192 5.208067 5.301815 4.451657 1.760760 0.000000 4.728946 2.742861 2.480223 2.869861 3.840232 4.490138 3.969296 4.657938 5.025732 5.665208 4.515573 2.971086 3.934766 2.189974 4.666042 5.206993 3.823973 3.479116 1.096277 2.720118 4.161869 5.482463 5.300608 5.694939 5.220192 6.013181 4.868415 3.816243 3.273654 3.690982 4.299788 0.000000 6.486460 4.407333 4.146282 4.204917 5.544849 6.046092 5.311897 5.794883 6.775563 7.404505 6.232768 3.648565 4.462013 2.183347 4.610120 5.927265 4.497551 2.748374 1.099223 2.683683 3.572809 5.410030 5.209060 6.306988 6.235631 6.637702 5.402118 4.872076 3.727876 2.445470 3.676854 1.761676 0.000000 5.898192 3.622962 3.173593 3.545623 4.942358 5.595962 4.865555 5.470340 5.945202 6.870853 5.870314 2.984599 3.237311 2.209001 3.593421 4.717410 2.868349 2.801242 1.091828 3.452906 2.898991 4.208490 4.450952 5.333660 5.004952 5.280737 3.727624 3.279377 1.997288 3.016690 3.843998 1.764542 1.762487 0.000000 6.591131 4.613345 5.193845 3.527104 5.272551 4.903594 3.816163 3.608664 7.243371 7.087478 6.634426 2.805485 4.278160 2.183088 4.448750 5.115172 5.370590 2.746347 3.441299 1.094710 4.130874 5.548278 4.243168 4.831159 5.439299 6.097612 6.306137 5.695119 5.332182 3.156087 2.414794 3.741492 3.697663 4.334893 0.000000 6.859496 4.914528 5.181385 4.213413 5.724120 5.708174 4.818941 4.919650 7.462607 7.525602 6.654759 3.590524 4.954928 2.193010 5.037368 6.133635 5.664479 2.740882 2.700227 1.099692 4.223453 6.076577 5.134984 6.097829 6.459014 7.044781 6.637060 6.015746 5.280026 2.561174 2.935287 3.049462 2.448947 3.716518 1.774238 0.000000 5.234611 3.508168 4.001721 2.867481 4.091246 3.997061 3.243356 3.455843 5.935235 5.818836 5.091917 2.882637 4.488470 2.189075 5.089797 5.433865 5.168597 3.466029 2.726184 1.097767 4.740115 6.149150 5.214733 5.441694 5.478702 6.459424 6.234664 5.221268 5.001681 3.767696 3.658751 2.519633 3.044769 3.753590 1.769232 1.767932 0.000000 8.903303 6.378895 6.360565 5.525667 7.622038 7.756544 6.575353 6.640442 8.998029 9.684664 9.136348 3.981228 3.511115 3.511129 2.157166 4.643187 4.104425 2.157258 4.103888 4.643715 1.096130 2.456860 2.468332 4.767887 5.595557 4.829412 4.307176 5.147762 3.833495 2.457004 2.468434 5.146697 4.308817 3.830895 4.769903 4.829332 5.595717 0.000000 7.654455 5.180533 4.944682 4.636563 6.508194 6.899399 5.883013 6.208043 7.646826 8.534793 7.831437 3.366343 2.855331 2.855166 2.167076 4.279063 2.879055 2.167139 2.878234 4.279072 1.096757 2.510694 3.057078 4.757397 5.013210 4.533388 3.243934 3.859447 2.282033 2.510832 3.057108 3.857495 3.245510 2.279343 4.758375 4.533394 5.012444 1.749458 0.000000 5.815335 3.627993 4.326429 2.258856 4.360101 3.943166 2.632230 2.399505 6.238667 6.274228 6.238583 1.238411 2.333916 2.334088 2.917908 2.746630 3.699162 2.917902 3.699447 2.746942 3.477633 3.924517 2.679851 2.437298 3.092146 3.772760 4.502975 3.985685 4.117794 3.924490 2.679797 3.985591 4.503034 4.118939 2.436427 3.772570 3.093611 4.295636 4.158533 0.000000 0.8408069 0.3691384 0.3180622 1 -660.783298629 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.79D-14 1.00D-09 XBig12= 7.92D+01 2.35D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.79D-14 1.00D-09 XBig12= 6.75D+00 5.41D-01. 120 vectors produced by pass 2 Test12= 2.79D-14 1.00D-09 XBig12= 1.57D-01 4.09D-02. 120 vectors produced by pass 3 Test12= 2.79D-14 1.00D-09 XBig12= 1.62D-03 5.19D-03. 120 vectors produced by pass 4 Test12= 2.79D-14 1.00D-09 XBig12= 1.37D-05 3.88D-04. 120 vectors produced by pass 5 Test12= 2.79D-14 1.00D-09 XBig12= 8.54D-08 2.70D-05. 116 vectors produced by pass 6 Test12= 2.79D-14 1.00D-09 XBig12= 5.32D-10 1.64D-06. 35 vectors produced by pass 7 Test12= 2.79D-14 1.00D-09 XBig12= 2.90D-12 1.35D-07. 3 vectors produced by pass 8 Test12= 2.79D-14 1.00D-09 XBig12= 1.52D-14 1.10D-08. 1 vectors produced by pass 9 Test12= 2.79D-14 1.00D-09 XBig12= 8.83D-17 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 875 with 123 vectors. Isotropic polarizability for W= 0.000000 204.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 57 58 59 60 61 62 63 64 65 66 O O O O O V V V V V -0.369546 -0.365724 -0.341961 -0.312050 -0.293372 0.010191 0.031755 0.048022 0.051502 0.052267 1.332563 1.238993 1.249577 1.220651 1.351213 1.967127 0.157834 0.158000 0.264911 0.147169 6.577140692843D+02 PT281977.400S 2021-04-16T04:12:35.000 -10.33238 -10.24849 -10.24618 -10.24615 -10.24448 -10.24444 -10.24318 -10.24311 -10.23697 -10.23688 -6.75256 -1.27988 -1.08776 -0.96157 -0.89746 -0.89607 -0.86341 -0.82116 -0.78593 -0.75998 -0.75123 -0.74859 -0.74063 -0.68570 -0.67790 -0.63868 -0.62268 -0.60504 -0.60138 -0.56283 -0.55774 -0.55216 -0.53793 -0.52613 -0.50689 -0.50574 -0.49488 -0.47926 -0.47703 -0.47576 -0.45888 -0.44874 -0.44260 -0.43910 -0.43079 -0.42104 -0.40948 -0.39558 -0.38503 -0.37936 -0.37233 -0.36955 -0.36572 -0.34196 -0.31205 -0.29337 0.01019 0.03176 0.04802 0.05150 0.05227 0.05999 0.06803 0.06912 0.07053 0.07284 0.07987 0.08458 0.08592 0.09016 0.09286 0.09668 0.09993 0.10349 0.10816 0.11403 0.11622 0.12535 0.13213 0.13374 0.13521 0.13869 0.13976 0.14146 0.15090 0.15350 0.15874 0.15931 0.16205 0.16550 0.16788 0.17180 0.17779 0.18170 0.18362 0.19017 0.19417 0.19670 0.19785 0.20061 0.20184 0.20318 0.20355 0.20883 0.20963 0.21150 0.21354 0.21663 0.21999 0.22539 0.22648 0.22888 0.23260 0.23874 0.24677 0.24728 0.24840 0.25074 0.25180 0.25640 0.25939 0.26017 0.26207 0.26600 0.26773 0.27105 0.27341 0.27460 0.27622 0.27787 0.28277 0.29099 0.29356 0.29696 0.29844 0.30019 0.30555 0.31058 0.31919 0.32200 0.32271 0.32455 0.32737 0.33048 0.33936 0.34045 0.34602 0.35072 0.35701 0.36017 0.36212 0.36269 0.36556 0.37257 0.37722 0.38429 0.38984 0.39441 0.40240 0.40275 0.40567 0.40727 0.40957 0.41985 0.42185 0.42681 0.42698 0.43311 0.43827 0.44887 0.44920 0.45264 0.45494 0.46212 0.46766 0.47001 0.48068 0.48329 0.48898 0.49741 0.51137 0.51734 0.52175 0.53489 0.54241 0.55808 0.56379 0.57358 0.58253 0.59527 0.60613 0.60712 0.62918 0.63313 0.63608 0.64836 0.65377 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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 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|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|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88491 0.17025 0.23359 0.23594 0.74123 0.43516 0.55246 0.55721 0.49973 0.11223 0.34157 0.35636 0.06811 -0.01252 0.00790 0.01818 0.01208 0.00711 0.00913 0.01720 0.01106 1.10438 0.88459 0.22891 0.20302 0.21051 0.75663 0.51221 0.48170 0.49274 0.47551 0.16160 0.26634 0.28020 0.00120 0.06931 0.06695 0.06095 0.00999 0.01988 0.01071 0.01185 0.01908 0.26894 0.46878 0.00555 -0.08524 0.00492 0.00984 0.01124 1.10477 0.88426 0.25912 0.17767 0.17361 0.78546 0.58005 0.43250 0.42446 0.52832 0.15821 0.20419 0.19596 0.68373 -0.09627 0.13576 0.13480 0.01555 0.01517 0.01517 0.02277 0.01258 1.09540 0.89595 0.26080 0.26544 0.26201 0.87179 0.60231 0.60827 0.60202 0.60703 0.30958 0.39148 0.37506 -0.31941 -0.05960 -0.08783 -0.09162 0.01295 0.01246 0.00657 0.01209 0.01205 1.09588 0.89542 0.21580 0.26466 0.25804 0.92834 0.51721 0.59874 0.58740 0.82371 0.13656 0.33959 0.31837 -0.15277 0.05437 0.05641 0.05188 0.01085 0.01354 0.00913 0.00986 0.01605 1.09536 0.89582 0.24671 0.27263 0.27558 0.86868 0.57709 0.62209 0.62756 0.62988 0.26293 0.41041 0.42251 -0.42678 0.14672 -0.01212 -0.01362 0.00730 0.01250 0.00438 0.01083 0.01174 0.26353 0.37953 -0.08626 -0.01119 0.01547 0.00976 0.01245 0.27000 0.47284 0.02562 -0.00261 0.00542 0.01153 0.00513 0.26934 0.46761 0.02073 -0.00221 0.00376 0.00791 0.01040 0.27002 0.47035 0.01985 -0.00437 0.00337 0.00712 0.01149 1.13188 0.85476 0.15066 0.17208 0.17401 0.58718 0.35068 0.38097 0.38455 0.18087 0.04715 0.15190 0.17379 -0.26980 0.16586 -0.03209 0.00892 0.02231 0.02014 0.02132 0.02165 0.02277 1.10444 0.88513 0.19698 0.22475 0.19743 0.72220 0.48290 0.53589 0.48232 0.52375 0.25377 0.35614 0.27314 -0.45352 -0.09762 0.03701 -0.03538 0.01850 0.01258 0.01046 0.01239 0.01475 1.10444 0.88513 0.20023 0.19754 0.22144 0.72218 0.48899 0.48213 0.53016 0.52360 0.26937 0.27145 0.34221 -0.45530 -0.02990 -0.06926 0.00822 0.01381 0.01445 0.00990 0.01663 0.01388 1.10438 0.88492 0.21231 0.21182 0.20879 0.73748 0.50812 0.50284 0.50406 0.47008 0.26113 0.34081 0.24874 -0.03541 0.00664 0.06794 -0.08871 0.01376 0.01530 0.00786 0.01468 0.00896 1.10434 0.88488 0.21368 0.21322 0.21239 0.73862 0.50394 0.50278 0.50562 0.47866 0.34301 0.34852 0.25714 0.26055 0.02656 0.04177 -0.02470 0.00962 0.01125 0.01123 0.01003 0.00609 1.10433 0.88483 0.21290 0.21147 0.21649 0.73681 0.50394 0.50153 0.50827 0.47370 0.29962 0.33510 0.32587 0.17594 0.04739 0.00480 0.00606 0.01567 0.00537 0.00424 0.01601 0.00650 1.10438 0.88492 0.21095 0.20902 0.21296 0.73749 0.50453 0.50582 0.50469 0.47008 0.27476 0.22780 0.34808 -0.03396 0.00945 -0.08408 0.05999 0.01276 0.01325 0.00801 0.01319 0.01335 1.10433 0.88483 0.21365 0.21590 0.21129 0.73680 0.50458 0.50688 0.50225 0.47380 0.30765 0.33192 0.32121 0.17638 0.04275 0.00238 0.01163 0.01649 0.00774 0.00394 0.01050 0.00912 1.10434 0.88488 0.21303 0.21228 0.21397 0.73863 0.50277 0.50539 0.50419 0.47860 0.34223 0.25634 0.35017 0.26104 0.03012 -0.03243 0.04580 0.00975 0.00918 0.00936 0.00707 0.01284 1.10433 0.88495 0.21504 0.21069 0.21091 0.73449 0.50714 0.50832 0.50898 0.46326 0.35611 0.25560 0.25416 0.22888 0.04397 -0.02584 -0.03254 0.01278 0.01133 0.01269 0.01029 0.01194 0.27417 0.48085 0.08853 -0.00702 0.00444 0.01199 0.00458 0.27439 0.47817 0.07456 -0.01161 0.00808 0.00614 0.00685 0.27284 0.47848 0.06172 -0.00727 0.00891 0.00729 0.00585 0.27290 0.48700 0.07651 -0.00854 0.01070 0.00581 0.00549 0.27204 0.48280 0.07779 0.00332 0.00492 0.01176 0.00498 0.27205 0.47958 0.07239 -0.01417 0.00470 0.01148 0.00550 0.27372 0.48365 0.09191 0.00007 0.01080 0.00571 0.00584 0.27438 0.47955 0.08837 0.01608 0.00498 0.00505 0.01316 0.27417 0.48085 0.08842 -0.00716 0.00502 0.00446 0.01153 0.27439 0.47817 0.07429 -0.01133 0.00802 0.00570 0.00735 0.27375 0.48367 0.09263 0.00396 0.01034 0.00696 0.00505 0.27205 0.47958 0.07237 -0.01385 0.00562 0.00538 0.01067 0.27437 0.47954 0.08837 0.01563 0.00527 0.01294 0.00497 0.27284 0.47850 0.06139 -0.00631 0.00827 0.00508 0.00870 0.27204 0.48278 0.07781 0.00327 0.00571 0.00485 0.01110 0.27288 0.48700 0.07685 -0.00767 0.01020 0.00660 0.00520 0.27426 0.48801 0.05220 -0.03991 0.01080 0.00590 0.00505 0.27476 0.48373 0.08437 0.01908 0.00869 0.00610 0.00728 0.26276 0.51743 0.35895 0.08938 0.00432 0.00285 0.00366 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 36 37 38 39 40 C C H C N N N H H H H B C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.363232 -0.328251 0.315961 -0.847840 0.355215 -0.049018 0.051775 0.416705 0.212062 0.222457 0.222165 0.278418 0.241980 0.238687 -0.206514 -0.659184 -0.596822 -0.207422 -0.595999 -0.659564 -0.487471 0.142476 0.163421 0.172178 0.150127 0.142395 0.168475 0.128293 0.118438 0.142713 0.163408 0.123648 0.168180 0.118912 0.171529 0.142442 0.148934 0.203690 0.115979 -0.239348 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 12 13 14 15 16 17 18 19 20 21 C C C N N N B C C C C C C C C C 0.293452 -0.012290 -0.847840 0.355215 -0.049018 0.468480 0.039070 0.241980 0.238687 0.099383 -0.194484 -0.181615 0.098700 -0.185259 -0.196659 -0.167802 0.00000 218.810 17.318 199.347 -10.748 -7.665 194.102 202.192 5.212 189.574 1.004 -15.628 189.559 -14.1461 -7.7550 -0.0005 0.0005 0.0005 6.5780 35.4203 40.6208 58.8349 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.1419 40.5362 58.8091 65.4965 142.1692 145.0461 187.9045 200.0794 210.5248 249.7784 256.6283 269.0234 273.0691 287.1375 310.2675 311.9436 321.3645 351.8557 370.0837 397.6141 399.7301 430.8222 458.6599 480.6569 502.4906 558.9184 679.9465 686.8773 705.2848 722.0501 765.1318 766.4463 791.4766 836.0401 839.6811 862.0127 890.8712 912.3080 942.7469 949.1169 960.6804 968.3738 991.9743 1004.8759 1006.2112 1042.3759 1057.2704 1058.0673 1082.3169 1084.1590 1092.1428 1110.5989 1113.1616 1156.1389 1166.4008 1172.2808 1203.5953 1214.8229 1216.1324 1241.3419 1245.5673 1255.4295 1284.8511 1315.3009 1321.9021 1366.3433 1373.2709 1384.5771 1385.3379 1390.9969 1402.2455 1405.4283 1414.4428 1450.5117 1454.2475 1474.4252 1480.3637 1481.6084 1483.3189 1486.2249 1488.0062 1490.7234 1493.4603 1499.2084 1500.1032 1504.7310 1514.9404 1518.7484 1520.1988 1596.0699 2274.1911 2981.7147 2982.0938 2990.6915 2992.2016 3002.9933 3006.1867 3026.4690 3031.0797 3038.9489 3050.3798 3051.6447 3063.4200 3065.3399 3067.9410 3087.9007 3088.6239 3089.8310 3113.4567 3135.0951 3177.8197 3202.9578 3308.3043 3649.9686 2.3133 1.3900 2.9790 3.0417 3.5319 2.5214 1.3806 3.8407 2.7643 1.6704 1.3869 1.2941 1.5617 1.7308 2.1184 2.2315 1.5517 3.7656 2.4275 2.5583 2.6730 1.8975 2.9200 2.4723 2.4736 2.0548 4.0173 4.5074 6.1324 3.6734 1.7168 3.1199 1.4992 1.4555 2.1063 1.5325 2.5926 1.7882 1.5299 1.4884 1.7436 1.8476 1.6337 1.2816 1.4055 2.8782 1.6389 1.5002 1.8940 1.7323 2.8728 1.3331 1.7530 1.3503 1.6700 1.7440 2.6105 2.3262 2.5700 2.0336 2.7786 1.7609 1.8462 4.5391 1.3433 1.3940 1.5809 1.4206 1.2977 1.2567 3.6459 1.2338 1.2458 2.3568 1.4811 1.0847 1.0487 1.1752 1.4819 1.0490 1.2837 1.0563 1.0542 1.0549 1.0839 1.0528 1.0633 1.4171 1.0796 3.5617 1.0825 1.0629 1.0628 1.0399 1.0406 1.0455 1.0473 1.0792 1.0977 1.0780 1.0979 1.0977 1.0929 1.0926 1.1019 1.0325 1.0989 1.0987 1.0969 1.0914 1.1070 1.1065 1.1013 1.0838 0.0017 0.0013 0.0061 0.0077 0.0421 0.0313 0.0287 0.0906 0.0722 0.0614 0.0538 0.0552 0.0686 0.0841 0.1202 0.1279 0.0944 0.2747 0.1959 0.2383 0.2516 0.2075 0.3619 0.3365 0.3680 0.3782 1.0943 1.2529 1.7972 1.1284 0.5922 1.0798 0.5533 0.5994 0.8750 0.6709 1.2123 0.8769 0.8011 0.7900 0.9481 1.0208 0.9471 0.7625 0.8384 1.8425 1.0794 0.9895 1.3072 1.1997 2.0189 0.9688 1.2798 1.0634 1.3386 1.4121 2.2281 2.0226 2.2394 1.8463 2.5399 1.6352 1.7957 4.6267 1.3830 1.5333 1.7565 1.6045 1.4674 1.4327 4.2238 1.4359 1.4685 2.9215 1.8455 1.3894 1.3540 1.5199 1.9210 1.3651 1.6746 1.3830 1.3854 1.3970 1.4371 1.4045 1.4378 1.9259 1.4700 5.3458 3.2986 5.5679 5.5684 5.4801 5.4891 5.5551 5.5765 5.8242 5.9422 5.8659 6.0187 6.0227 6.0426 6.0489 6.1105 5.8007 6.1766 6.1804 6.2645 6.3202 6.5865 6.6882 7.1020 8.5071 0.2737 0.6838 1.2118 1.4950 1.1333 0.1147 0.0974 3.0885 0.2092 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