Gaussian 16 GINC-IRENE4136 PENASFRA h_benzopiperidine_h2 ES64L-G16RevC.02 12-Mar-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 156.93539999999996 0 1 AuxInfo=1/0/N:21,2,4,15,18,3,7,13,14,5,11,10,12/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.4,13.4/rA:31nHC3C3C3C3HC3HHB4C3N4CCCHHCHHCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s5s7;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s18;s18;s21;s21;s10;s10;s10;s12;/rC:4.6681,-.4687,.1831;3.5874,-.3946,.1393;2.9754,.8316,-.0957;2.798,-1.5267,.2846;1.5839,.9692,-.1524;3.594,1.7096,-.2559;1.4123,-1.4276,.2168;3.2573,-2.4954,.4506;.8107,-2.3217,.3296;.9796,2.3831,-.4498;.796,-.1916,.0177;-.616,-.0718,-.0842;-1.3399,-1.2261,-.6048;-1.2628,.4664,1.1173;-2.7542,-.8136,-1.0036;-.7976,-1.6154,-1.4696;-1.4028,-2.0378,.1428;-2.6746,.9387,.7952;-.661,1.2873,1.505;-1.2989,-.3131,1.9001;-3.4966,-.194,.1802;-3.2925,-1.688,-1.381;-2.6908,-.0882,-1.8222;-3.1509,1.3102,1.7072;-2.6101,1.7775,.0927;-4.4804,.1682,-.1309;-3.6676,-.9667,.9407;1.8439,3.1217,-.766;.4455,2.7943,.5188;.1941,2.2987,-1.3263;-.7507,.6362,-.7775; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_benzopiperidine_h2.log nprocshared=128 mem=30GB chk=h_benzopiperidine_h2.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=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=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=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=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 h_benzopiperidine_h2 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 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 21 21 2 3 4 5 6 7 8 10 11 9 11 28 29 30 12 13 14 31 15 16 17 18 19 20 21 22 23 21 24 25 26 27 1.0841 1.3905 1.3878 1.3995 1.0859 1.3909 1.0848 1.5662 1.4132 1.0836 1.3953 1.18 1.18 1.18 1.4207 1.4586 1.4668 1.0 1.5262 1.0925 1.1054 1.5232 1.0892 1.1053 1.5286 1.094 1.0957 1.5287 1.0939 1.096 1.0935 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 28 28 29 5 5 7 11 11 11 13 13 14 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 14 14 14 21 21 24 15 15 15 18 18 26 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 3 4 4 5 6 6 7 8 8 10 11 11 9 11 11 28 29 30 29 30 30 7 12 12 13 14 31 14 31 31 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 21 24 25 24 25 25 18 26 27 26 27 27 120.3893 120.4669 119.1257 122.0837 119.1581 118.7513 120.2279 120.2384 119.5336 118.6903 117.9549 123.3181 119.2859 120.6738 120.0378 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 119.8984 118.4352 121.5966 116.878 114.2307 104.0823 111.3386 104.2415 104.402 109.8342 108.5524 111.5896 110.4557 108.8123 107.5757 110.4399 108.9296 109.6187 110.7156 109.7689 107.3063 110.9356 109.2798 108.6972 110.6205 109.7744 107.4466 110.7148 109.4225 108.5578 110.6671 109.9313 107.4652 110.532 110.54 109.0793 110.6568 109.0691 106.8697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 11 11 11 3 3 10 10 4 4 9 9 5 5 5 7 7 7 11 11 11 14 14 14 31 31 31 11 11 11 13 13 13 31 31 31 12 12 12 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 13 13 13 22 22 22 23 23 23 14 14 14 24 24 24 25 25 25 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 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 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 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 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 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 5 6 5 6 7 8 7 8 10 11 10 11 9 11 9 11 28 29 30 28 29 30 7 12 7 12 5 12 5 12 13 14 31 13 14 31 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 21 24 25 21 24 25 21 24 25 18 26 27 18 26 27 18 26 27 15 26 27 15 26 27 15 26 27 -179.6574 1.3104 1.8824 -177.1498 -179.4793 0.4336 -1.0204 178.8925 -178.816 -0.9453 0.22 178.0906 179.8297 -0.7386 -0.0838 179.3478 9.4008 -110.5992 129.4008 -168.3483 71.6517 -48.3483 -0.8363 -177.8446 176.9283 -0.08 1.6773 178.5886 -178.8953 -1.984 148.4602 -79.0488 34.1614 -28.4948 103.9962 -142.7936 -164.6481 -43.7881 74.5946 61.5643 -177.5757 -59.193 -50.4384 70.4216 -171.1958 163.4762 41.6803 -75.4565 -61.4449 176.7592 59.6224 50.4561 -71.3398 171.5234 -57.086 -179.3145 63.7036 -176.7915 60.98 -56.0019 65.3334 -56.8951 -173.877 56.1827 178.4208 -64.5745 176.9183 -60.8437 56.1611 -64.7953 57.4428 174.4475 52.8299 175.6906 -67.0832 174.2747 -62.8647 54.3615 -67.3208 55.5399 172.7661 -52.2579 -175.0506 67.6613 -173.7657 63.4417 -53.8464 67.6802 -55.1124 -172.4005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00405 0.00631 0.00669 0.01050 0.01610 0.01938 0.02056 0.02152 0.02165 0.02183 0.02223 0.02232 0.02237 0.02242 0.02589 0.03856 0.04063 0.04187 0.04389 0.04855 0.04891 0.05045 0.05642 0.05715 0.05825 0.06344 0.06627 0.06990 0.07372 0.07973 0.08112 0.08132 0.08151 0.08171 0.08343 0.08767 0.11991 0.12019 0.14469 0.15176 0.15886 0.15993 0.16002 0.16046 0.16093 0.16231 0.16353 0.18412 0.21429 0.22027 0.22071 0.22972 0.24063 0.25106 0.25985 0.26352 0.27143 0.28463 0.28672 0.28723 0.30115 0.32777 0.33214 0.33470 0.33946 0.34076 0.34172 0.34257 0.34369 0.34415 0.34467 0.34547 0.34998 0.35334 0.35420 0.35504 0.35644 0.36963 0.40936 0.42411 0.44494 0.45016 0.46682 0.47163 0.47641 0.63471 -2.81309535e-09 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 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 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 2.05048 2.62722 2.63232 2.64932 2.05094 2.62430 2.04792 3.06229 2.63638 2.05023 2.62061 2.29603 2.32678 2.35698 2.78688 2.82285 2.83019 1.97333 2.87544 2.05996 2.06382 2.87304 2.05909 2.06539 2.88847 2.06391 2.07077 2.88808 2.06388 2.07076 2.06345 2.07212 2.09113 2.08634 2.10571 2.13223 2.08448 2.06648 2.08222 2.10599 2.09497 2.18447 1.99940 2.09901 2.09835 2.06111 2.12372 1.95585 1.90199 1.91169 1.93380 1.89290 1.86535 2.18565 1.99430 2.10307 2.00465 1.96350 1.77132 1.96348 1.87204 1.87086 1.92306 1.86226 1.87803 1.95983 1.94100 1.89617 1.92643 1.85372 1.86422 1.95748 1.95417 1.90281 1.94310 1.88974 1.90399 1.93917 1.91937 1.86643 1.94474 1.89009 1.90029 1.93938 1.92094 1.86617 1.92654 1.92199 1.91094 1.92334 1.91238 1.86772 -3.14074 0.00011 0.00110 -3.14123 -3.13701 0.00324 0.00433 -3.13860 3.10617 -0.00882 -0.03469 3.13350 -3.13972 -0.00139 0.00321 3.14153 0.25479 -1.89182 2.35635 -2.91482 1.22176 -0.81325 0.01225 3.13380 -3.10416 0.01739 -0.00741 -3.12781 3.13086 0.01047 2.23326 -1.77365 0.22034 -0.92733 1.34895 -2.94025 -3.00283 -0.87085 1.16149 1.00408 3.13606 -1.11480 -1.04890 1.08308 3.11541 2.98665 0.86086 -1.16825 -0.99950 -3.12528 1.12879 1.05418 -1.07161 -3.10072 -0.97782 -3.11439 1.14355 -3.05105 1.09556 -0.92969 1.10311 -1.03346 -3.05871 0.96642 3.10454 -1.15549 3.02966 -1.11540 0.90775 -1.10787 1.03025 3.05340 0.95850 3.08604 -1.14814 3.06631 -1.08934 0.95967 -1.15389 0.97365 3.02265 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-0.00007 -0.00006 -0.00007 -0.00005 -0.00004 -0.00005 -0.00003 -0.00003 -0.00004 -0.00007 -0.00008 -0.00008 -0.00003 -0.00004 -0.00005 -0.00000 0.00002 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00001 0.00003 0.00000 0.00000 2.05048 2.62723 2.63230 2.64930 2.05094 2.62431 2.04792 3.06230 2.63639 2.05023 2.62059 2.29603 2.32681 2.35698 2.78686 2.82279 2.83023 1.97333 2.87546 2.05996 2.06383 2.87304 2.05909 2.06538 2.88847 2.06391 2.07078 2.88808 2.06388 2.07076 2.06345 2.07212 2.09112 2.08636 2.10570 2.13223 2.08447 2.06648 2.08222 2.10601 2.09496 2.18451 1.99939 2.09898 2.09834 2.06112 2.12372 1.95588 1.90198 1.91168 1.93378 1.89292 1.86534 2.18565 1.99430 2.10307 2.00467 1.96347 1.77135 1.96347 1.87210 1.87081 1.92306 1.86227 1.87804 1.95984 1.94099 1.89616 1.92643 1.85369 1.86421 1.95747 1.95419 1.90283 1.94309 1.88973 1.90401 1.93917 1.91937 1.86644 1.94475 1.89007 1.90029 1.93938 1.92094 1.86618 1.92653 1.92201 1.91092 1.92335 1.91238 1.86772 -3.14077 0.00012 0.00111 -3.14119 -3.13700 0.00327 0.00431 -3.13861 3.10621 -0.00879 -0.03469 3.13350 -3.13972 -0.00139 0.00318 3.14151 0.25466 -1.89193 2.35627 -2.91494 1.22165 -0.81333 0.01219 3.13378 -3.10423 0.01736 -0.00737 -3.12780 3.13091 0.01048 2.23360 -1.77335 0.22058 -0.92696 1.34928 -2.93998 -3.00283 -0.87083 1.16150 1.00412 3.13611 -1.11474 -1.04882 1.08318 3.11550 2.98667 0.86091 -1.16821 -0.99950 -3.12526 1.12881 1.05420 -1.07155 -3.10067 -0.97786 -3.11442 1.14350 -3.05112 1.09550 -0.92976 1.10306 -1.03350 -3.05876 0.96639 3.10451 -1.15553 3.02959 -1.11548 0.90766 -1.10791 1.03021 3.05335 0.95850 3.08606 -1.14812 3.06629 -1.08934 0.95967 -1.15390 0.97366 3.02267 -0.95296 -3.07972 1.15279 -3.06246 1.09396 -0.95671 1.15692 -0.96984 -3.02052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000855 0.000207 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.542310e-09 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 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 21 21 2 3 4 5 6 7 8 10 11 9 11 28 29 30 12 13 14 31 15 16 17 18 19 20 21 22 23 21 24 25 26 27 1.0851 1.3903 1.393 1.402 1.0853 1.3887 1.0837 1.6205 1.3951 1.0849 1.3868 1.215 1.2313 1.2473 1.4748 1.4938 1.4977 1.0442 1.5216 1.0901 1.0921 1.5203 1.0896 1.093 1.5285 1.0922 1.0958 1.5283 1.0922 1.0958 1.0919 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 28 28 29 5 5 7 11 11 11 13 13 14 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 14 14 14 21 21 24 15 15 15 18 18 26 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 3 4 4 5 6 6 7 8 8 10 11 11 9 11 11 28 29 30 29 30 30 7 12 12 13 14 31 14 31 31 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 21 24 25 24 25 25 18 26 27 26 27 27 119.8132 119.5386 120.6482 122.1675 119.4316 118.4008 119.3026 120.6644 120.0329 125.161 114.557 120.2646 120.2265 118.093 121.6802 112.062 108.9761 109.5315 110.7983 108.4552 106.8767 125.2283 114.2649 120.4969 114.8582 112.5001 101.4893 112.4992 107.2601 107.1924 110.1832 106.6995 107.6034 112.2903 111.2111 108.6428 110.3763 106.2104 106.8118 112.1556 111.9656 109.0231 111.3314 108.2742 109.0908 111.1062 109.9717 106.9387 111.4255 108.2942 108.8788 111.1185 110.0617 106.9239 110.3823 110.1219 109.4887 110.1995 109.5715 107.0123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 11 11 11 3 3 10 10 4 4 9 9 5 5 5 7 7 7 11 11 11 14 14 14 31 31 31 11 11 11 13 13 13 31 31 31 12 12 12 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 13 13 13 22 22 22 23 23 23 14 14 14 24 24 24 25 25 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 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 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 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 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 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 5 6 5 6 7 8 7 8 10 11 10 11 9 11 9 11 28 29 30 28 29 30 7 12 7 12 5 12 5 12 13 14 31 13 14 31 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 21 24 25 21 24 25 21 24 25 18 26 27 18 26 27 18 26 27 15 26 27 15 26 27 15 26 -179.9512 0.0065 0.063 -179.9794 -179.7375 0.1855 0.2483 -179.8287 177.9704 -0.5054 -1.9877 179.5365 -179.8929 -0.0799 0.1836 179.9966 14.5981 -108.3933 135.0091 -167.007 70.0015 -46.5961 0.7018 179.5538 -177.8554 0.9965 -0.4248 -179.2101 179.3853 0.6 127.9565 -101.6225 12.6245 -53.1319 77.2892 -168.4638 -172.0492 -49.8958 66.5484 57.5293 179.6827 -63.8731 -60.0976 62.0558 178.5 171.1224 49.3238 -66.9359 -57.267 -179.0656 64.6747 60.3999 -61.3987 -177.6584 -56.0247 -178.4412 65.5207 -174.8124 62.7711 -53.267 63.2035 -59.213 -175.2511 55.3716 177.8772 -66.2048 173.5867 -63.9078 52.0102 -63.4766 59.029 174.947 54.918 176.817 -65.7834 175.6864 -62.4146 54.985 -66.1132 55.7858 173.1853 -54.6017 -176.4549 66.0502 -175.4682 62.6785 -54.8163 66.2851 -55.5681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 5 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 7 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 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 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. 31 31 31 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 0 156.93539999999996 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0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 0.27254 0.49549 0.02973 -0.03314 0.01428 0.00445 0.00556 1.10443 0.88469 0.23161 0.23128 0.17397 0.75685 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0.01057 0.00667 1.13176 0.85513 0.16839 0.16737 0.16680 0.58957 0.37062 0.37388 0.37759 0.35884 0.26543 0.15074 0.25521 0.07954 -0.03180 0.01477 0.05815 0.00701 0.01707 0.01269 0.01012 0.01572 1.10446 0.88463 0.18139 0.24636 0.20317 0.75190 0.44653 0.54278 0.49724 0.42608 0.06180 0.21554 0.37845 0.22634 -0.04751 -0.12673 -0.03795 0.00870 0.00972 0.01228 0.03526 0.02072 1.09541 0.89594 0.25648 0.27105 0.25867 0.86088 0.60156 0.62250 0.60587 0.66761 0.38994 0.41985 0.39472 -0.48184 -0.13993 -0.02837 -0.04643 0.00648 0.00831 0.00864 0.00877 0.00551 1.10445 0.88482 0.21491 0.19837 0.21501 0.74402 0.51951 0.48546 0.51406 0.49266 0.23094 0.23283 0.30746 -0.03605 0.00455 -0.01543 0.02535 0.00908 0.01661 0.01642 0.01549 0.01449 1.10446 0.88479 0.21792 0.23038 0.17885 0.74659 0.52535 0.54463 0.44887 0.48427 0.23093 0.34963 0.18126 0.04196 0.03743 0.04418 0.01173 0.01366 0.01808 0.01541 0.01284 0.01220 1.10429 0.88501 0.20499 0.22066 0.21486 0.73070 0.50213 0.52341 0.51758 0.49568 0.21276 0.37057 0.26900 0.19814 -0.01576 0.06412 -0.07636 0.00895 0.01108 0.01618 0.01233 0.00846 0.27246 0.46666 -0.00653 -0.02717 0.00605 0.00384 0.01093 0.27401 0.46711 0.02810 0.01944 0.00401 0.01045 0.00625 1.10428 0.88501 0.20506 0.21557 0.22020 0.73086 0.50324 0.51825 0.52297 0.49512 0.20613 0.28406 0.36119 0.15679 -0.02050 -0.08026 0.05706 0.01096 0.00933 0.01114 0.01563 0.00984 0.27195 0.45828 -0.00463 0.02401 0.00675 0.00965 0.00493 0.27364 0.46652 0.01128 -0.00043 0.00392 0.01055 0.00584 1.10430 0.88505 0.21631 0.21393 0.20827 0.72993 0.51399 0.51410 0.50947 0.49507 0.32921 0.29201 0.22811 0.23128 0.01402 -0.02929 -0.04640 0.01139 0.00999 0.01559 0.01313 0.00804 0.27165 0.47885 0.01751 -0.01836 0.00653 0.00904 0.00681 0.27156 0.47532 0.01942 0.00495 0.00432 0.01026 0.00689 0.27152 0.47913 0.01728 -0.02479 0.00613 0.00491 0.01136 0.27135 0.47331 0.01624 0.02464 0.00429 0.01082 0.00634 0.27282 0.47992 0.01922 -0.02667 0.01188 0.00552 0.00474 0.27252 0.48310 0.04249 0.02402 0.00431 0.01026 0.00663 0.25961 0.54833 0.26525 -0.04882 0.00460 0.00480 0.00372 0.25712 0.53453 0.26160 0.01511 0.00337 0.00355 0.00526 0.25554 0.56510 0.26343 -0.00532 0.00428 0.00256 0.00590 0.25090 0.36593 0.14954 0.06142 0.00753 0.02475 0.01349 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 H C C C C H C H H B C N C C C H H C H H C H H H H H H H H H H 0.211089 -0.411822 -0.274165 -0.410336 0.245386 0.246668 -0.085576 0.230939 0.192849 -0.414618 -0.041174 0.318376 -0.195003 -0.335432 -0.478759 0.273745 0.190634 -0.421935 0.229054 0.228687 -0.467508 0.227977 0.207275 0.234444 0.193017 0.232574 0.156678 -0.037487 -0.080542 -0.091482 0.126447 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 44 45 46 47 48 49 50 51 52 53 O O O O O V V V V V -0.371874 -0.362052 -0.346215 -0.333965 -0.303847 0.033284 0.044311 0.047238 0.050776 0.051889 0.809358 1.254895 0.822994 1.169058 1.034541 0.160366 0.147641 0.701278 0.231244 0.547899 5.071411755024D+02 -6.3188 -7.2375 2.4752 9.9214 -71.7803 -96.2712 -83.9409 -5.3624 2.3439 5.5664 12.2172 -12.2737 0.0566 -5.3624 2.3439 5.5664 -28.8402 -84.3041 4.7542 -25.1682 -14.6027 4.0489 -25.9894 -17.2025 18.6862 -2.0205 -2425.7465 -956.3798 -417.7229 -34.5334 15.5820 -70.0477 84.8128 -7.6575 78.9524 -572.5105 -521.2551 -224.8779 16.0187 26.5934 -12.1879 0 -509.5585568 8.021E-9 4.795E-6 9.0831605,-9.12523,0.0420695,-3.9868229,1.7426468,4.1384501 C01 [X(C11H18B1N1)] -2.4859956 -2.8474511 0.9738014 -0.000000353 -0.000002431 0.000002541 -0.000000127 -0.000008162 0.000006866 -0.000008200 -0.000002746 0.000001660 0.000003387 0.000000055 0.000002575 0.000013420 -0.000000118 -0.000000609 0.000001359 -0.000004409 -0.000001333 -0.000006103 0.000007495 -0.000002944 -0.000004496 -0.000001183 0.000007397 -0.000003133 -0.000001644 0.000005348 0.000000563 -0.000008806 -0.000015491 -0.000006534 -0.000007794 0.000007329 0.000004839 -0.000007842 -0.000014810 0.000007774 0.000006276 0.000012587 -0.000005386 0.000003165 0.000006636 -0.000004098 -0.000000033 -0.000002569 0.000000880 -0.000003871 0.000001324 -0.000000150 -0.000000864 0.000003337 0.000000255 0.000005418 -0.000005005 -0.000000063 0.000004402 -0.000005241 -0.000000427 0.000005431 0.000000306 -0.000002547 0.000006043 -0.000001187 0.000001337 -0.000000552 0.000001819 0.000000768 -0.000000654 -0.000001032 0.000001032 0.000005170 -0.000001995 0.000000925 0.000002309 -0.000004108 -0.000000009 0.000003210 -0.000000782 -0.000000978 0.000003560 0.000000302 0.000002964 -0.000001206 -0.000002463 -0.000000109 0.000003339 0.000001726 0.000002831 -0.000003683 -0.000002304 0.000000378 0.000000127 0.000000120 156.93539999999996 AuxInfo=1/0/N:21,2,4,15,18,3,7,13,14,5,11,10,12/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.4,13.4/rA:31nHC3C3C3C3HC3HHB4C3N4CCCHHCHHCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s5s7;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s18;s18;s21;s21;s10;s10;s10;s12;/rC:4.6413,-.5574,.3374;3.5645,-.4504,.2572;3.021,.7432,-.2038;2.74,-1.5136,.618;1.6376,.9354,-.326;3.6818,1.5587,-.4799;1.3628,-1.3732,.5083;3.1634,-2.4432,.98;.7065,-2.1911,.7868;.9253,2.3084,-.8094;.8645,-.1665,.0406;-.5898,.0462,-.0805;-1.3135,-.9968,-.8678;-1.2406,.322,1.2398;-2.7586,-.5765,-1.0922;-.7679,-1.1176,-1.8037;-1.2567,-1.9324,-.3073;-2.6863,.7474,1.0388;-.6454,1.101,1.7155;-1.1624,-.5955,1.8286;-3.4664,-.2899,.2319;-3.2646,-1.3712,-1.6447;-2.7777,.3161,-1.7276;-3.1377,.9025,2.0212;-2.703,1.7144,.5238;-4.4826,.0636,.0458;-3.5503,-1.2178,.8101;1.7139,3.0737,-1.3277;.3751,2.836,.1575;.0295,2.0446,-1.6362;-.6252,.9316,-.6331; Gaussian 16 GINC-IRENE4136 PENASFRA h_benzopiperidine_h2 ES64L-G16RevC.02 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 0 156.93539999999996 AuxInfo=1/0/N:21,2,4,15,18,3,7,13,14,5,11,10,12/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.4,13.4/rA:31nHC3C3C3C3HC3HHB4C3N4CCCHHCHHCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s5s7;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s18;s18;s21;s21;s10;s10;s10;s12;/rC:4.6413,-.5574,.3374;3.5645,-.4504,.2572;3.021,.7432,-.2038;2.74,-1.5136,.618;1.6376,.9354,-.326;3.6818,1.5587,-.4799;1.3628,-1.3732,.5083;3.1634,-2.4432,.98;.7065,-2.1911,.7868;.9253,2.3084,-.8094;.8645,-.1665,.0406;-.5898,.0462,-.0805;-1.3135,-.9968,-.8678;-1.2406,.322,1.2398;-2.7586,-.5765,-1.0922;-.7679,-1.1176,-1.8037;-1.2567,-1.9324,-.3073;-2.6863,.7474,1.0388;-.6454,1.101,1.7155;-1.1624,-.5955,1.8286;-3.4664,-.2899,.2319;-3.2646,-1.3712,-1.6447;-2.7777,.3161,-1.7276;-3.1377,.9025,2.0212;-2.703,1.7144,.5238;-4.4826,.0636,.0458;-3.5503,-1.2178,.8101;1.7139,3.0737,-1.3277;.3751,2.836,.1575;.0295,2.0446,-1.6362;-.6252,.9316,-.6331; h_benzopiperidine_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 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 21 21 2 3 4 5 6 7 8 10 11 9 11 28 29 30 12 13 14 31 15 16 17 18 19 20 21 22 23 21 24 25 26 27 1.0851 1.3903 1.393 1.402 1.0853 1.3887 1.0837 1.6205 1.3951 1.0849 1.3868 1.215 1.2313 1.2473 1.4748 1.4938 1.4977 1.0442 1.5216 1.0901 1.0921 1.5203 1.0896 1.093 1.5285 1.0922 1.0958 1.5283 1.0922 1.0958 1.0919 1.0965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 28 28 29 5 5 7 11 11 11 13 13 14 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 14 14 14 21 21 24 15 15 15 18 18 26 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 3 4 4 5 6 6 7 8 8 10 11 11 9 11 11 28 29 30 29 30 30 7 12 12 13 14 31 14 31 31 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 21 24 25 24 25 25 18 26 27 26 27 27 119.8132 119.5386 120.6482 122.1675 119.4316 118.4008 119.3026 120.6644 120.0329 125.161 114.557 120.2646 120.2265 118.093 121.6802 112.062 108.9761 109.5315 110.7983 108.4552 106.8767 125.2283 114.2649 120.4969 114.8582 112.5001 101.4893 112.4992 107.2601 107.1924 110.1832 106.6995 107.6034 112.2903 111.2111 108.6428 110.3763 106.2104 106.8118 112.1556 111.9656 109.0231 111.3314 108.2742 109.0908 111.1062 109.9717 106.9387 111.4255 108.2942 108.8788 111.1185 110.0617 106.9239 110.3823 110.1219 109.4887 110.1995 109.5715 107.0123 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 11 11 11 3 3 10 10 4 4 9 9 5 5 5 7 7 7 11 11 11 14 14 14 31 31 31 11 11 11 13 13 13 31 31 31 12 12 12 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 13 13 13 22 22 22 23 23 23 14 14 14 24 24 24 25 25 25 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 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 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 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 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 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 5 6 5 6 7 8 7 8 10 11 10 11 9 11 9 11 28 29 30 28 29 30 7 12 7 12 5 12 5 12 13 14 31 13 14 31 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 21 24 25 21 24 25 21 24 25 18 26 27 18 26 27 18 26 27 15 26 27 15 26 27 15 26 27 -179.9512 0.0065 0.063 -179.9794 -179.7375 0.1855 0.2483 -179.8287 177.9704 -0.5054 -1.9877 179.5365 -179.8929 -0.0799 0.1836 179.9966 14.5981 -108.3933 135.0091 -167.007 70.0015 -46.5961 0.7018 179.5538 -177.8554 0.9965 -0.4248 -179.2101 179.3853 0.6 127.9565 -101.6225 12.6245 -53.1319 77.2892 -168.4638 -172.0492 -49.8958 66.5484 57.5293 179.6827 -63.8731 -60.0976 62.0558 178.5 171.1224 49.3238 -66.9359 -57.267 -179.0656 64.6747 60.3999 -61.3987 -177.6584 -56.0247 -178.4412 65.5207 -174.8124 62.7711 -53.267 63.2035 -59.213 -175.2511 55.3716 177.8772 -66.2048 173.5867 -63.9078 52.0102 -63.4766 59.029 174.947 54.918 176.817 -65.7834 175.6864 -62.4146 54.985 -66.1132 55.7858 173.1853 -54.6017 -176.4549 66.0502 -175.4682 62.6785 -54.8163 66.2851 -55.5681 -173.063 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00204 0.00371 0.00473 0.00492 0.00632 0.01550 0.01594 0.01618 0.01711 0.01798 0.01860 0.02115 0.02516 0.02650 0.02730 0.03080 0.03485 0.03833 0.03866 0.03892 0.03939 0.04047 0.04356 0.04398 0.04988 0.05090 0.05371 0.05377 0.05929 0.06320 0.06641 0.06967 0.07109 0.07413 0.07885 0.08220 0.08414 0.09934 0.10351 0.10988 0.11469 0.11565 0.11753 0.12223 0.12365 0.13201 0.14192 0.17108 0.17479 0.17948 0.18545 0.19128 0.19530 0.19802 0.20223 0.21150 0.22923 0.23527 0.25069 0.25867 0.26424 0.26686 0.29019 0.29712 0.30641 0.31298 0.33071 0.33343 0.33468 0.34051 0.34179 0.34247 0.34277 0.34490 0.34961 0.35068 0.35240 0.35623 0.35877 0.36069 0.36321 0.37732 0.42348 0.45880 0.48040 0.51326 0.59201 Angle between quadratic step and forces= 70.25 degrees. 1 2 0.00022001 0.00000002 0.00000002 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 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 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 2.05048 2.62722 2.63232 2.64932 2.05094 2.62430 2.04792 3.06229 2.63638 2.05023 2.62061 2.29603 2.32678 2.35698 2.78688 2.82285 2.83019 1.97333 2.87544 2.05996 2.06382 2.87304 2.05909 2.06539 2.88847 2.06391 2.07077 2.88808 2.06388 2.07076 2.06345 2.07212 2.09113 2.08634 2.10571 2.13223 2.08448 2.06648 2.08222 2.10599 2.09497 2.18447 1.99940 2.09901 2.09835 2.06111 2.12372 1.95585 1.90199 1.91169 1.93380 1.89290 1.86535 2.18565 1.99430 2.10307 2.00465 1.96350 1.77132 1.96348 1.87204 1.87086 1.92306 1.86226 1.87803 1.95983 1.94100 1.89617 1.92643 1.85372 1.86422 1.95748 1.95417 1.90281 1.94310 1.88974 1.90399 1.93917 1.91937 1.86643 1.94474 1.89009 1.90029 1.93938 1.92094 1.86617 1.92654 1.92199 1.91094 1.92334 1.91238 1.86772 -3.14074 0.00011 0.00110 -3.14123 -3.13701 0.00324 0.00433 -3.13860 3.10617 -0.00882 -0.03469 3.13350 -3.13972 -0.00139 0.00321 3.14153 0.25479 -1.89182 2.35635 -2.91482 1.22176 -0.81325 0.01225 3.13380 -3.10416 0.01739 -0.00741 -3.12781 3.13086 0.01047 2.23326 -1.77365 0.22034 -0.92733 1.34895 -2.94025 -3.00283 -0.87085 1.16149 1.00408 3.13606 -1.11480 -1.04890 1.08308 3.11541 2.98665 0.86086 -1.16825 -0.99950 -3.12528 1.12879 1.05418 -1.07161 -3.10072 -0.97782 -3.11439 1.14355 -3.05105 1.09556 -0.92969 1.10311 -1.03346 -3.05871 0.96642 3.10454 -1.15549 3.02966 -1.11540 0.90775 -1.10787 1.03025 3.05340 0.95850 3.08604 -1.14814 3.06631 -1.08934 0.95967 -1.15389 0.97365 3.02265 -0.95298 -3.07972 1.15279 -3.06250 1.09395 -0.95673 1.15689 -0.96985 -3.02052 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00004 -0.00001 -0.00002 -0.00006 0.00004 -0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00004 -0.00000 -0.00004 -0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00006 0.00004 0.00000 -0.00001 -0.00000 0.00001 0.00003 -0.00004 0.00002 -0.00001 0.00006 -0.00006 0.00001 0.00002 0.00001 -0.00000 -0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00004 0.00001 0.00003 -0.00002 -0.00001 0.00007 0.00003 0.00004 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00019 -0.00014 -0.00013 -0.00015 -0.00009 -0.00008 -0.00006 -0.00003 -0.00010 -0.00007 0.00005 0.00001 0.00004 0.00000 0.00036 0.00033 0.00026 0.00039 0.00036 0.00029 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00005 0.00006 0.00005 0.00004 0.00007 0.00007 0.00003 0.00006 0.00006 0.00007 0.00010 0.00009 -0.00005 -0.00004 -0.00005 -0.00007 -0.00007 -0.00008 -0.00004 -0.00003 -0.00004 -0.00004 -0.00005 -0.00005 -0.00008 -0.00009 -0.00009 -0.00004 -0.00005 -0.00006 0.00001 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00004 0.00001 0.00001 0.00003 0.00000 -0.00000 -0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00004 -0.00001 -0.00002 -0.00006 0.00004 -0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00004 -0.00000 -0.00004 -0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00006 0.00004 0.00000 -0.00001 -0.00000 0.00001 0.00003 -0.00004 0.00002 -0.00001 0.00006 -0.00006 0.00001 0.00002 0.00001 -0.00000 -0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00004 0.00001 0.00003 -0.00002 -0.00001 0.00007 0.00003 0.00004 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00019 -0.00014 -0.00013 -0.00015 -0.00009 -0.00008 -0.00006 -0.00003 -0.00010 -0.00007 0.00005 0.00001 0.00004 0.00000 0.00036 0.00033 0.00026 0.00039 0.00036 0.00029 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00005 0.00006 0.00005 0.00004 0.00007 0.00007 0.00003 0.00006 0.00006 0.00007 0.00010 0.00009 -0.00005 -0.00004 -0.00005 -0.00007 -0.00007 -0.00008 -0.00004 -0.00003 -0.00004 -0.00004 -0.00005 -0.00005 -0.00008 -0.00009 -0.00009 -0.00004 -0.00005 -0.00006 0.00001 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00004 0.00001 0.00001 0.00003 0.00000 -0.00000 2.05048 2.62723 2.63230 2.64929 2.05094 2.62431 2.04792 3.06230 2.63640 2.05023 2.62059 2.29604 2.32683 2.35697 2.78686 2.82279 2.83024 1.97333 2.87546 2.05996 2.06383 2.87304 2.05909 2.06538 2.88847 2.06391 2.07078 2.88808 2.06388 2.07076 2.06345 2.07212 2.09112 2.08636 2.10570 2.13224 2.08447 2.06648 2.08222 2.10601 2.09495 2.18451 1.99940 2.09898 2.09832 2.06112 2.12374 1.95588 1.90198 1.91168 1.93374 1.89294 1.86535 2.18564 1.99429 2.10308 2.00468 1.96346 1.77134 1.96347 1.87211 1.87081 1.92307 1.86227 1.87805 1.95983 1.94098 1.89616 1.92644 1.85369 1.86420 1.95747 1.95419 1.90284 1.94308 1.88973 1.90400 1.93918 1.91937 1.86644 1.94476 1.89006 1.90030 1.93938 1.92094 1.86618 1.92653 1.92201 1.91092 1.92335 1.91239 1.86772 -3.14077 0.00012 0.00111 -3.14119 -3.13700 0.00326 0.00431 -3.13861 3.10624 -0.00879 -0.03465 3.13350 -3.13972 -0.00140 0.00320 3.14151 0.25459 -1.89196 2.35622 -2.91497 1.22167 -0.81334 0.01219 3.13378 -3.10426 0.01732 -0.00737 -3.12779 3.13090 0.01047 2.23362 -1.77332 0.22060 -0.92693 1.34931 -2.93996 -3.00286 -0.87087 1.16146 1.00409 3.13608 -1.11478 -1.04886 1.08314 3.11547 2.98669 0.86093 -1.16818 -0.99947 -3.12522 1.12884 1.05424 -1.07151 -3.10063 -0.97786 -3.11443 1.14350 -3.05113 1.09549 -0.92976 1.10307 -1.03349 -3.05875 0.96638 3.10450 -1.15554 3.02958 -1.11549 0.90765 -1.10792 1.03020 3.05334 0.95851 3.08607 -1.14811 3.06630 -1.08933 0.95968 -1.15388 0.97367 3.02268 -0.95297 -3.07973 1.15278 -3.06246 1.09396 -0.95671 1.15692 -0.96984 -3.02052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000941 0.000220 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.454667e-09 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 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 21 21 2 3 4 5 6 7 8 10 11 9 11 28 29 30 12 13 14 31 15 16 17 18 19 20 21 22 23 21 24 25 26 27 1.0851 1.3903 1.393 1.402 1.0853 1.3887 1.0837 1.6205 1.3951 1.0849 1.3868 1.215 1.2313 1.2473 1.4748 1.4938 1.4977 1.0442 1.5216 1.0901 1.0921 1.5203 1.0896 1.093 1.5285 1.0922 1.0958 1.5283 1.0922 1.0958 1.0919 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 28 28 29 5 5 7 11 11 11 13 13 14 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 14 14 14 21 21 24 15 15 15 18 18 26 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 3 4 4 5 6 6 7 8 8 10 11 11 9 11 11 28 29 30 29 30 30 7 12 12 13 14 31 14 31 31 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 21 24 25 24 25 25 18 26 27 26 27 27 119.8132 119.5386 120.6482 122.1675 119.4316 118.4008 119.3026 120.6644 120.0329 125.161 114.557 120.2646 120.2265 118.093 121.6802 112.062 108.9761 109.5315 110.7983 108.4552 106.8767 125.2283 114.2649 120.4969 114.8582 112.5001 101.4893 112.4992 107.2601 107.1924 110.1832 106.6995 107.6034 112.2903 111.2111 108.6428 110.3763 106.2104 106.8118 112.1556 111.9656 109.0231 111.3314 108.2742 109.0908 111.1062 109.9717 106.9387 111.4255 108.2942 108.8788 111.1185 110.0617 106.9239 110.3823 110.1219 109.4887 110.1995 109.5715 107.0123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 11 11 11 3 3 10 10 4 4 9 9 5 5 5 7 7 7 11 11 11 14 14 14 31 31 31 11 11 11 13 13 13 31 31 31 12 12 12 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 13 13 13 22 22 22 23 23 23 14 14 14 24 24 24 25 25 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 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 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 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 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 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 5 6 5 6 7 8 7 8 10 11 10 11 9 11 9 11 28 29 30 28 29 30 7 12 7 12 5 12 5 12 13 14 31 13 14 31 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 21 24 25 21 24 25 21 24 25 18 26 27 18 26 27 18 26 27 15 26 27 15 26 27 15 26 -179.9512 0.0065 0.063 -179.9794 -179.7375 0.1855 0.2483 -179.8287 177.9704 -0.5054 -1.9877 179.5365 -179.8929 -0.0799 0.1836 179.9966 14.5981 -108.3933 135.0091 -167.007 70.0015 -46.5961 0.7018 179.5538 -177.8554 0.9965 -0.4248 -179.2101 179.3853 0.6 127.9565 -101.6225 12.6245 -53.1319 77.2892 -168.4638 -172.0492 -49.8958 66.5484 57.5293 179.6827 -63.8731 -60.0976 62.0558 178.5 171.1224 49.3238 -66.9359 -57.267 -179.0656 64.6747 60.3999 -61.3987 -177.6584 -56.0247 -178.4412 65.5207 -174.8124 62.7711 -53.267 63.2035 -59.213 -175.2511 55.3716 177.8772 -66.2048 173.5867 -63.9078 52.0102 -63.4766 59.029 174.947 54.918 176.817 -65.7834 175.6864 -62.4146 54.985 -66.1132 55.7858 173.1853 -54.6017 -176.4549 66.0502 -175.4682 62.6785 -54.8163 66.2851 -55.5681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.085070 0.000000 2.147141 1.390264 0.000000 2.146636 1.392961 2.418177 0.000000 3.419206 2.444117 1.401960 2.846770 0.000000 2.463041 2.143271 1.085313 3.395773 2.142620 0.000000 3.382863 2.400498 2.781385 1.388719 2.470114 3.866597 0.000000 2.480644 2.157442 3.402217 1.083712 3.930472 4.291300 2.146961 0.000000 4.284114 3.388007 3.866270 2.150023 3.446759 4.951512 1.084935 2.477294 0.000000 4.830807 3.964098 2.684795 4.465191 1.620496 2.875566 3.934682 5.548702 4.779158 0.000000 3.808560 2.723515 2.353201 2.380217 1.395111 3.344287 1.386768 3.369024 2.163452 2.617474 0.000000 5.282369 4.197488 3.679460 3.742761 2.410866 4.549010 2.484716 4.626835 2.727227 2.818530 1.474754 0.000000 6.091470 5.035842 4.717670 4.348098 3.568814 5.624452 3.032789 5.054598 2.871303 3.992472 2.501688 1.493787 0.000000 6.015368 4.965008 4.519099 4.427311 3.333475 5.358786 3.191623 5.206561 3.211211 3.582731 2.471519 1.497674 2.487299 0.000000 7.536814 6.466776 5.994538 5.834220 4.711689 6.812712 4.492467 6.545884 4.259651 4.687596 3.818188 2.472887 1.521616 2.924095 0.000000 5.844518 4.843845 4.514207 4.281054 3.490757 5.358662 3.154451 4.996156 3.168129 3.948772 2.640247 2.086983 1.090081 3.399878 2.182171 0.000000 6.090360 5.075310 5.046553 4.123706 4.074514 6.050283 2.799848 4.631901 2.262268 4.795521 2.781859 2.100216 1.092129 2.734257 2.170382 1.772613 0.000000 7.475875 6.412378 5.840975 5.893541 4.538096 6.596771 4.601462 6.663442 4.495445 4.346981 3.800022 2.477925 2.926057 1.520349 2.509837 3.903639 3.322207 0.000000 5.709541 4.717723 4.153781 4.416019 3.067108 4.873784 3.407611 5.254364 3.677984 3.209362 2.586858 2.083616 3.394178 1.089626 3.893973 4.161979 3.696835 2.179045 0.000000 5.992426 4.983452 4.839826 4.187789 3.850499 5.782428 2.953792 4.779803 2.669110 4.444109 2.736737 2.093909 2.730237 1.092957 3.328544 3.690783 2.521503 2.179246 1.777131 0.000000 8.112832 7.032811 6.583546 6.337661 5.278610 7.417600 4.956894 7.010688 4.619016 5.207912 4.336913 2.913003 2.518680 2.518877 1.528512 3.480011 2.805592 1.528308 3.477621 2.819737 0.000000 8.191123 7.148563 6.786394 6.418357 5.575966 7.628475 5.103682 7.025420 4.727963 5.638462 4.619635 3.407388 2.133160 3.909504 1.092175 2.514538 2.476960 3.467600 4.925743 4.133305 2.175199 0.000000 7.750450 6.689627 6.010736 6.268574 4.673687 6.695237 4.999658 7.088101 4.974712 4.304011 4.077421 2.751886 2.146348 3.341972 1.095807 2.469893 3.063772 2.801388 4.125304 4.010824 2.163636 1.758129 0.000000 8.092009 7.061344 6.550237 6.508015 5.321112 7.293287 5.265214 7.209806 5.086456 5.147507 4.591711 3.412122 3.909088 2.132298 3.467596 4.932186 4.122699 1.092158 2.518871 2.486539 2.175159 4.315584 3.811422 0.000000 7.689968 6.636259 5.851202 6.328947 4.491108 6.465097 5.105353 7.204738 5.191044 3.910853 4.061892 2.759373 3.349320 2.142512 2.804094 4.145151 4.010243 1.095799 2.455691 3.067847 2.164593 3.813015 2.651398 1.757941 0.000000 9.149719 8.066333 7.538440 7.414943 6.193206 8.316829 6.037132 8.100466 5.706093 5.917438 5.352114 3.894950 3.464418 3.464595 2.162641 4.314501 3.809917 2.163442 4.311439 3.825721 1.091931 2.529846 2.472991 2.532667 2.474032 0.000000 8.231830 7.177461 6.932216 6.300222 5.730794 7.853459 4.924819 6.826704 4.366741 5.923505 4.603091 3.340040 2.804895 2.809037 2.158014 3.818899 2.649554 2.158893 3.825594 2.669538 1.096518 2.476133 3.064312 2.476385 3.065620 1.759341 0.000000 4.952494 4.284393 2.898698 5.087404 2.362486 2.624228 4.823804 6.153237 5.762228 1.215009 3.618355 4.003507 5.093695 4.784647 5.777771 4.894167 5.909847 5.511252 4.326535 5.630140 6.370375 6.681557 5.285719 6.282304 4.978420 7.024546 7.120342 0.000000 5.454158 4.580675 3.392714 4.972253 2.332314 3.601627 4.337730 6.026619 5.077088 1.231281 3.044378 2.961545 4.311980 3.178357 4.798686 4.558944 5.061251 3.809378 2.545387 4.114816 4.953212 5.847773 4.454694 4.421746 3.296523 5.594344 5.680530 2.013632 0.000000 5.651086 4.723007 3.562894 5.008929 2.352258 3.861678 4.249497 6.066819 4.926489 1.247258 2.897950 2.607198 3.412410 3.585013 3.865203 3.265508 4.386005 4.026714 3.546852 4.516195 4.600147 4.745445 3.297970 4.971159 3.498767 5.207031 5.426170 1.997839 1.990826 0.000000 5.558334 4.500691 3.676151 4.343789 2.283551 4.355100 3.250643 5.323908 3.679686 2.081021 1.969477 1.044244 2.060948 2.063496 2.652659 2.364291 2.950790 2.660326 2.354758 2.946231 3.211334 3.645920 2.492038 3.654948 2.503711 4.011749 3.906281 3.246925 2.291841 1.635201 0.000000 1.6638886 0.5013153 0.4510254 1 -509.558556831 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.81D-14 1.04D-09 XBig12= 7.80D+01 3.04D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.81D-14 1.04D-09 XBig12= 6.87D+00 2.85D-01. 93 vectors produced by pass 2 Test12= 1.81D-14 1.04D-09 XBig12= 1.43D-01 3.45D-02. 93 vectors produced by pass 3 Test12= 1.81D-14 1.04D-09 XBig12= 1.21D-03 4.24D-03. 93 vectors produced by pass 4 Test12= 1.81D-14 1.04D-09 XBig12= 8.78D-06 3.54D-04. 93 vectors produced by pass 5 Test12= 1.81D-14 1.04D-09 XBig12= 6.14D-08 2.00D-05. 89 vectors produced by pass 6 Test12= 1.81D-14 1.04D-09 XBig12= 3.91D-10 1.64D-06. 30 vectors produced by pass 7 Test12= 1.81D-14 1.04D-09 XBig12= 2.22D-12 1.18D-07. 3 vectors produced by pass 8 Test12= 1.81D-14 1.04D-09 XBig12= 1.17D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 680 with 96 vectors. Isotropic polarizability for W= 0.000000 173.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 44 45 46 47 48 49 50 51 52 53 O O O O O V V V V V -0.371874 -0.362052 -0.346215 -0.333965 -0.303847 0.033284 0.044311 0.047238 0.050776 0.051889 0.809358 1.254895 0.822994 1.169058 1.034541 0.160366 0.147641 0.701276 0.231244 0.547901 5.071411748990D+02 PT34324.200S 2023-03-12T21:10:40.000 -10.30553 -10.30225 -10.29942 -10.28866 -10.28583 -10.27699 -10.26773 -6.74719 -1.12652 -0.96324 -0.93035 -0.89912 -0.84903 -0.84704 -0.78683 -0.76336 -0.73068 -0.70126 -0.68641 -0.64130 -0.61898 -0.59652 -0.59124 -0.57328 -0.55111 -0.54054 -0.53641 -0.53412 -0.51362 -0.50902 -0.49386 -0.46961 -0.46865 -0.45941 -0.44088 -0.43652 -0.43173 -0.42124 -0.37187 -0.36205 -0.34622 -0.33396 -0.30385 0.03328 0.04431 0.04724 0.05078 0.05189 0.05960 0.06099 0.06390 0.07291 0.07654 0.07941 0.08269 0.08576 0.09273 0.10230 0.10713 0.11088 0.12020 0.12064 0.12469 0.13207 0.13277 0.14106 0.14385 0.15159 0.15536 0.15620 0.15959 0.16220 0.16764 0.16990 0.17366 0.18044 0.18075 0.18421 0.18583 0.18821 0.18969 0.19138 0.19259 0.19700 0.19912 0.20248 0.20682 0.21269 0.21593 0.21927 0.22194 0.22289 0.22555 0.23175 0.23457 0.24131 0.24663 0.24963 0.25145 0.25534 0.26326 0.26511 0.26657 0.27073 0.27290 0.27968 0.28360 0.28591 0.28768 0.29340 0.30095 0.30561 0.30932 0.31554 0.31928 0.32169 0.32647 0.32995 0.33390 0.34063 0.34475 0.34728 0.35281 0.35719 0.36061 0.36800 0.37849 0.38355 0.38977 0.39270 0.40142 0.40271 0.41076 0.41137 0.41726 0.42261 0.42896 0.44296 0.44433 0.45492 0.46046 0.46843 0.48479 0.50120 0.51912 0.53634 0.54613 0.55185 0.56426 0.57579 0.59340 0.61416 0.62654 0.63282 0.64167 0.64470 0.64763 0.65509 0.66153 0.66925 0.67730 0.68082 0.68529 0.69058 0.69537 0.70596 0.71066 0.72412 0.72698 0.73965 0.74067 0.74606 0.75841 0.76426 0.77748 0.78489 0.78629 0.79160 0.79490 0.80556 0.80738 0.81303 0.81764 0.82778 0.83737 0.84396 0.84616 0.85018 0.86449 0.87062 0.87458 0.88399 0.89410 0.92277 0.92843 0.94131 0.94397 0.95437 0.96227 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108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 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|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 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|5 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|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 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|12 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 0.27254 0.49549 0.02973 -0.03314 0.01428 0.00445 0.00556 1.10443 0.88469 0.23161 0.23128 0.17397 0.75685 0.52229 0.52277 0.43808 0.45098 0.24212 0.17842 0.34002 0.21656 0.08172 -0.04418 0.02131 0.00626 0.00536 0.01042 0.02127 0.01562 1.10444 0.88470 0.23513 0.22556 0.17451 0.75679 0.52960 0.51497 0.43931 0.46499 0.21782 0.23040 0.34978 -0.09671 0.02380 0.11473 0.04522 0.00479 0.00916 0.00640 0.01572 0.02306 1.10438 0.88474 0.23461 0.22589 0.17954 0.75227 0.52680 0.51421 0.45056 0.44795 0.16758 0.26389 0.36253 0.13096 -0.03870 0.09840 0.04642 0.00418 0.01115 0.00612 0.01860 0.01826 1.10459 0.88463 0.23324 0.23226 0.15579 0.76550 0.52729 0.53792 0.40080 0.46528 0.17751 0.20773 0.30337 -0.11702 -0.13925 -0.00299 -0.04230 0.00550 0.01111 0.00859 0.01576 0.01930 0.27301 0.48832 0.03501 -0.06714 0.00760 0.01046 0.00607 1.10437 0.88467 0.23783 0.22461 0.18009 0.75121 0.53086 0.50942 0.45078 0.45103 0.20827 0.21502 0.35613 -0.09356 0.03635 -0.00859 -0.01088 0.00555 0.01068 0.00719 0.01396 0.02059 0.27241 0.49382 0.02609 -0.04802 0.00582 0.01190 0.00705 0.27206 0.49181 0.05278 -0.03482 0.00807 0.01057 0.00667 1.13176 0.85513 0.16839 0.16737 0.16680 0.58957 0.37062 0.37388 0.37759 0.35884 0.26543 0.15074 0.25521 0.07954 -0.03180 0.01477 0.05815 0.00701 0.01707 0.01269 0.01012 0.01572 1.10446 0.88463 0.18139 0.24636 0.20317 0.75190 0.44653 0.54278 0.49724 0.42608 0.06180 0.21554 0.37845 0.22634 -0.04751 -0.12673 -0.03795 0.00870 0.00972 0.01228 0.03526 0.02072 1.09541 0.89594 0.25648 0.27105 0.25867 0.86088 0.60156 0.62250 0.60587 0.66761 0.38994 0.41985 0.39472 -0.48184 -0.13993 -0.02837 -0.04643 0.00648 0.00831 0.00864 0.00877 0.00551 1.10445 0.88482 0.21491 0.19837 0.21501 0.74402 0.51951 0.48546 0.51406 0.49266 0.23094 0.23283 0.30746 -0.03605 0.00455 -0.01543 0.02535 0.00908 0.01661 0.01642 0.01549 0.01449 1.10446 0.88479 0.21792 0.23038 0.17885 0.74659 0.52535 0.54463 0.44887 0.48427 0.23093 0.34963 0.18126 0.04196 0.03743 0.04418 0.01173 0.01366 0.01808 0.01541 0.01284 0.01220 1.10429 0.88501 0.20499 0.22066 0.21486 0.73070 0.50213 0.52341 0.51758 0.49568 0.21276 0.37057 0.26900 0.19814 -0.01576 0.06412 -0.07636 0.00895 0.01108 0.01618 0.01233 0.00846 0.27246 0.46666 -0.00653 -0.02717 0.00605 0.00384 0.01093 0.27401 0.46711 0.02810 0.01944 0.00401 0.01045 0.00625 1.10428 0.88501 0.20506 0.21557 0.22020 0.73086 0.50324 0.51825 0.52297 0.49512 0.20613 0.28406 0.36119 0.15679 -0.02050 -0.08026 0.05706 0.01096 0.00933 0.01114 0.01563 0.00984 0.27195 0.45828 -0.00463 0.02401 0.00675 0.00965 0.00493 0.27364 0.46652 0.01128 -0.00043 0.00392 0.01055 0.00584 1.10430 0.88505 0.21631 0.21393 0.20827 0.72993 0.51399 0.51410 0.50947 0.49507 0.32921 0.29201 0.22811 0.23128 0.01402 -0.02929 -0.04640 0.01139 0.00999 0.01559 0.01313 0.00804 0.27165 0.47885 0.01751 -0.01836 0.00653 0.00904 0.00681 0.27156 0.47532 0.01942 0.00495 0.00432 0.01026 0.00689 0.27152 0.47913 0.01728 -0.02479 0.00613 0.00491 0.01136 0.27135 0.47331 0.01624 0.02464 0.00429 0.01082 0.00634 0.27282 0.47992 0.01922 -0.02667 0.01188 0.00552 0.00474 0.27252 0.48310 0.04249 0.02402 0.00431 0.01026 0.00663 0.25961 0.54833 0.26525 -0.04882 0.00460 0.00480 0.00372 0.25712 0.53453 0.26160 0.01511 0.00337 0.00355 0.00526 0.25554 0.56510 0.26343 -0.00532 0.00428 0.00256 0.00590 0.25090 0.36593 0.14954 0.06142 0.00753 0.02475 0.01349 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 H C C C C H C H H B C N C C C H H C H H C H H H H H H H H H H 0.211089 -0.411822 -0.274165 -0.410336 0.245386 0.246668 -0.085576 0.230939 0.192849 -0.414618 -0.041174 0.318376 -0.195003 -0.335432 -0.478759 0.273745 0.190634 -0.421935 0.229054 0.228687 -0.467508 0.227977 0.207275 0.234444 0.193017 0.232574 0.156678 -0.037487 -0.080542 -0.091482 0.126447 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 10 11 12 13 14 15 18 21 C C C C C B C N C C C C C -0.200733 -0.027498 -0.179398 0.245386 0.107273 -0.624130 -0.041174 0.444823 0.269376 0.122310 -0.043507 0.005526 -0.078255 -0.00000 207.261 -2.308 177.337 1.642 -15.522 134.716 179.645 0.186 173.902 1.044 -15.405 136.885 -16.0327 -6.6966 -0.0004 0.0002 0.0006 9.4109 49.5258 90.7392 98.9288 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.4516 90.6773 98.9156 160.9294 185.1762 239.8046 248.9697 263.9263 320.9013 359.5721 390.4098 444.9712 466.5886 498.2394 502.1726 542.7275 561.4842 648.4751 716.9664 745.9619 780.0066 798.6195 821.1342 851.4178 866.3719 872.9178 894.2248 913.7022 928.8534 934.3070 974.8513 979.6028 1020.5224 1037.4255 1060.1535 1070.2596 1077.6666 1097.6410 1115.5554 1151.1975 1160.8886 1177.7031 1183.0067 1184.7300 1189.0650 1215.4588 1228.7684 1246.1977 1288.5020 1305.2581 1313.6359 1330.0403 1351.3766 1363.9231 1399.9193 1404.0402 1406.1981 1422.3067 1454.0853 1480.7344 1491.1089 1494.2990 1496.0454 1501.6813 1506.7287 1514.9869 1529.6227 1639.0168 1676.4909 2215.7092 2335.8382 2441.6473 3040.8315 3054.3093 3055.2883 3076.8807 3084.7152 3106.3027 3112.0354 3115.5657 3118.5355 3152.8300 3157.8277 3177.9531 3188.2042 3195.3621 3212.3655 3.1045 3.3265 3.1768 1.3075 1.9833 2.1629 1.9021 4.3368 3.3961 1.8018 2.3775 2.7588 2.9828 3.0814 2.4201 2.4761 3.4781 4.3910 1.9089 3.7422 1.6581 2.6925 1.4626 2.5215 1.3608 1.6247 1.4974 1.7361 2.1614 2.4223 1.4046 1.4128 1.3245 2.7519 1.8565 2.2510 1.7833 2.5827 2.7977 1.2681 1.0788 1.3415 1.4935 1.3638 1.3592 1.7224 1.5433 1.5856 1.3159 1.8900 1.2540 2.3209 1.3038 1.2960 1.4813 1.4246 1.3739 1.3811 1.4064 1.1301 1.4440 1.3713 1.1402 1.1773 1.3136 1.0912 1.6208 5.5086 5.8217 1.0765 1.0722 1.0937 1.0694 1.0658 1.0654 1.0686 1.0636 1.0785 1.0935 1.0986 1.0988 1.1067 1.1056 1.0864 1.0892 1.0944 1.0982 0.0045 0.0161 0.0183 0.0200 0.0401 0.0733 0.0695 0.1780 0.2061 0.1373 0.2135 0.3218 0.3826 0.4507 0.3596 0.4297 0.6461 1.0879 0.5781 1.2269 0.5944 1.0118 0.5810 1.0770 0.6018 0.7294 0.7055 0.8539 1.0987 1.2458 0.7865 0.7988 0.8127 1.7450 1.2294 1.5192 1.2202 1.8334 2.0513 0.9901 0.8566 1.0962 1.2315 1.1278 1.1323 1.4993 1.3729 1.4509 1.2872 1.8971 1.2750 2.4190 1.4028 1.4205 1.7104 1.6546 1.6007 1.6461 1.7520 1.4598 1.8917 1.8041 1.5036 1.5643 1.7571 1.4756 2.2344 8.7188 9.6406 3.1137 3.4469 3.8418 5.8258 5.8578 5.8597 5.9606 5.9627 6.1313 6.2394 6.2827 6.2963 6.4816 6.4960 6.4645 6.5230 6.5835 6.6769 4.7790 1.6746 4.6138 2.2545 5.0625 28.3598 6.0372 4.9295 4.2043 30.0148 12.5598 4.8160 0.1449 10.5135 9.6229 4.8315 11.6186 2.1089 42.7393 6.1857 39.2055 5.2269 0.5241 7.9626 3.9962 32.9950 5.2191 3.2409 0.7864 3.5663 2.5441 1.4656 0.1238 19.6682 5.5653 16.4083 7.9563 3.2902 8.5631 41.1124 1.1270 8.8505 5.8100 11.8588 7.2548 45.7931 19.7605 5.2235 7.7112 7.6337 3.4777 1.4076 0.1868 0.4962 0.8795 0.2951 0.3082 20.0517 114.9378 17.2532 8.3727 10.3798 16.1243 40.3581 12.6068 5.5754 61.7966 13.7108 7.3844 353.2324 272.3756 335.1313 29.9726 11.8572 5.8515 221.2644 34.1030 316.2481 72.1839 27.1507 9.3602 2.5107 0.2718 4.3583 1.8255 38.3148 19.7467 0.01 0.06 0.03 0.01 0.03 0.01 -0.02 0.05 0.10 0.04 -0.03 -0.11 -0.02 0.02 0.08 -0.04 0.10 0.19 0.03 -0.07 -0.13 0.06 -0.05 -0.18 0.06 -0.12 -0.22 -0.04 0.03 0.15 0.00 -0.04 -0.03 0.00 -0.06 -0.05 -0.04 -0.14 0.10 0.02 0.10 -0.07 -0.02 -0.12 0.05 -0.05 -0.29 0.11 -0.08 -0.07 0.22 0.04 0.14 -0.11 0.05 0.12 -0.15 -0.01 0.15 0.02 -0.01 0.08 0.01 -0.05 -0.17 0.15 0.01 -0.20 -0.07 0.05 0.27 -0.13 0.09 0.08 -0.22 0.01 0.11 -0.03 -0.05 0.15 0.12 -0.05 0.04 0.14 -0.00 0.01 0.18 -0.07 0.07 0.17 0.00 -0.11 -0.13 -0.04 0.00 0.30 -0.03 0.00 0.17 0.02 0.01 0.12 -0.07 -0.01 0.04 0.04 0.01 -0.03 0.06 0.01 0.22 -0.06 -0.00 -0.10 -0.11 -0.02 0.06 -0.08 -0.00 -0.18 0.10 0.03 -0.06 -0.01 0.01 -0.12 -0.00 0.05 -0.13 -0.04 0.05 -0.09 0.08 0.06 -0.09 -0.09 -0.04 0.07 -0.13 0.11 -0.15 0.06 0.03 -0.13 0.03 -0.04 0.05 0.07 0.11 -0.16 0.18 0.08 -0.07 0.03 -0.12 0.16 -0.09 -0.07 0.11 -0.23 -0.03 0.10 0.13 -0.05 0.10 -0.10 -0.06 0.03 -0.03 -0.23 0.28 0.19 -0.13 0.17 0.15 0.00 -0.04 0.10 0.07 -0.08 0.11 0.06 -0.09 0.00 0.05 -0.13 0.01 0.19 0.23 0.01 0.11 0.13 -0.04 0.07 0.07 0.05 0.05 0.05 -0.04 -0.03 -0.04 -0.07 0.11 0.12 0.05 -0.05 -0.05 0.09 0.07 0.08 0.08 -0.09 -0.09 -0.11 -0.10 -0.11 0.01 -0.08 -0.07 0.01 -0.09 -0.02 -0.07 -0.03 -0.04 0.06 -0.14 0.01 -0.03 0.12 -0.01 -0.09 -0.04 -0.05 -0.13 -0.05 -0.06 0.11 0.02 0.07 0.15 -0.24 0.07 -0.01 -0.20 -0.06 -0.01 0.16 -0.00 -0.12 0.20 -0.04 0.06 0.14 0.02 0.13 -0.01 0.08 0.20 0.06 0.14 0.04 0.29 0.00 -0.13 0.14 -0.05 -0.14 -0.03 -0.06 -0.23 -0.13 -0.16 -0.03 -0.19 -0.17 -0.01 -0.07 0.01 -0.00 0.04 0.04 -0.00 0.02 0.02 -0.01 -0.01 -0.05 0.00 0.03 0.06 -0.01 -0.02 -0.05 -0.01 -0.02 -0.08 0.00 0.01 0.02 0.01 0.06 0.12 0.01 0.01 0.05 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