Gaussian 16 GINC-IRENE5432 PENASFRA me_phquinolinamine_hydride AS64L-G16RevC.02 12-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 243.0062999999999 -1 1 AuxInfo=1/0/N:16,20,34,30,32,9,7,28,29,10,5,1,4,27,24,2,3,15,14,25/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4,19.2/rA:38nC3C3C3C3C3HC3HC3C3HHHN2B4CHHHCHHHC3NHC3C3C3C3HC3HC3HHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;s1s5;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;s15;/rC:-4.02,-.0422,-.0816;-2.6474,-.0333,-.1168;-2.0625,1.262,-.0465;-2.8069,2.4599,.0963;-4.2121,2.3745,.1201;-4.5293,-.9989,-.1008;-2.0864,3.6701,.1845;-4.8017,3.2806,.207;-.7095,3.6849,.1283;-.0231,2.4834,-.0304;-2.6317,4.6015,.2959;-.1524,4.609,.1954;1.0536,2.4153,-.1017;-.706,1.3522,-.1081;-1.7023,-1.367,-.1121;-1.2552,-1.6665,1.4397;-2.1289,-1.9083,2.061;-.5753,-2.5264,1.4957;-.7451,-.8262,1.9336;-2.4427,-2.6451,-.7956;-1.7707,-3.511,-.8449;-3.3211,-2.9724,-.2195;-2.788,-2.4496,-1.8199;-4.8198,1.1375,.016;-6.1992,1.0477,.0761;-6.6818,1.8573,.4303;-7.0183,.0313,-.4451;-8.2472,-.2183,.1708;-6.6663,-.6986,-1.5829;-9.1059,-1.1812,-.3412;-8.5214,.3415,1.059;-7.521,-1.6776,-2.0723;-5.73,-.4978,-2.0891;-8.7444,-1.9244,-1.4598;-10.0567,-1.3608,.1482;-7.2294,-2.2419,-2.951;-9.4092,-2.6857,-1.8504;-.6704,-1.1003,-.778; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_phquinolinamine_hydride.log nprocshared=128 mem=30GB chk=me_phquinolinamine_hydride.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 me_phquinolinamine_hydride 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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 15 15 15 16 16 16 20 20 20 24 25 25 27 27 28 28 29 29 30 30 32 32 34 2 6 24 3 15 4 14 5 7 8 24 9 11 10 12 13 14 16 20 38 17 18 19 21 22 23 25 26 27 28 29 30 31 32 33 34 35 34 36 37 1.373 1.084 1.4286 1.423 1.6346 1.4176 1.3609 1.408 1.4111 1.0846 1.3821 1.3781 1.085 1.3928 1.0812 1.0812 1.3236 1.6425 1.6276 1.2568 1.099 1.0976 1.1001 1.0971 1.1002 1.0985 1.3835 1.007 1.4056 1.3971 1.3968 1.388 1.0851 1.3887 1.0831 1.3908 1.0843 1.3903 1.0842 1.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 1 1 5 24 24 26 25 25 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 25 25 25 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 6 24 24 3 15 15 4 14 14 5 7 7 8 24 24 9 11 11 10 12 12 13 14 14 10 16 20 38 20 38 38 17 18 19 18 19 19 21 22 23 22 23 23 5 25 25 26 27 27 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 118.353 123.7873 117.8367 114.5544 124.9354 120.3208 123.9381 117.8964 118.1626 118.3265 117.5719 124.0935 119.5482 119.4651 120.9821 121.1145 119.077 119.8084 119.1948 121.4328 119.3698 123.5486 119.318 117.1323 124.6292 107.994 112.1187 107.4672 112.1698 108.4053 108.52 110.9678 111.0833 114.2725 106.9308 106.43 106.7544 111.1059 112.1429 113.2547 106.1235 106.9196 106.8703 119.8666 120.5006 119.5505 116.164 127.7205 115.6287 118.5768 122.213 119.1659 120.3668 119.3985 120.2326 120.0239 120.1058 119.8689 120.4356 119.4033 120.1542 120.7603 119.146 120.088 119.225 120.396 120.379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 24 24 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 13 2 2 2 20 20 20 38 38 38 2 2 2 16 16 16 38 38 38 1 1 5 5 24 24 26 26 25 25 29 29 25 25 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 2 2 2 2 24 24 24 24 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 5 5 5 5 7 7 7 7 24 24 24 24 9 9 9 9 10 10 10 10 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 3 15 3 15 5 25 5 25 4 14 4 14 16 20 38 16 20 38 5 7 5 7 10 10 8 24 8 24 9 11 9 11 1 25 1 25 10 12 10 12 13 14 13 14 3 3 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 26 27 26 27 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 -178.1619 -3.1734 0.0526 175.0411 -1.8755 -178.5623 176.3476 -0.3392 2.1536 -178.4705 -173.0875 6.2884 -95.1404 28.9355 148.1012 79.5782 -156.3459 -37.1802 -2.4992 178.4921 178.1265 -0.8822 -178.6939 0.7188 -178.6885 0.5395 0.2504 179.4784 0.2532 -179.9021 -178.693 1.1516 1.5134 178.2318 -179.27 -2.5515 0.583 -179.9995 -179.2605 0.1569 178.8203 -0.7899 -0.6093 179.7805 0.1327 -179.5023 64.0175 -177.1673 -56.3193 -60.0276 58.7876 179.6356 -179.8344 -61.0192 59.8288 176.1696 -65.2461 55.8109 -62.1154 56.4689 177.5259 57.6244 176.2087 -62.7343 161.31 -27.1055 -15.3872 156.1973 152.3006 -30.1399 -36.0765 141.4829 177.7368 -2.7953 0.1015 179.5694 -178.8854 0.6955 -1.3399 178.241 1.0659 -179.8871 -178.3975 0.6494 1.4348 -179.4345 -178.1471 0.9836 -0.9817 179.1204 179.9786 0.0807 -0.2686 179.6293 -179.3912 0.5068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00307 0.00403 0.00458 0.00779 0.01327 0.01689 0.01758 0.01856 0.01964 0.01994 0.02010 0.02100 0.02134 0.02157 0.02178 0.02181 0.02202 0.02220 0.02229 0.02231 0.02247 0.02278 0.02309 0.02388 0.02624 0.02635 0.03245 0.03500 0.03994 0.04867 0.04993 0.05120 0.05291 0.05488 0.06046 0.12263 0.12575 0.15232 0.15416 0.15829 0.15946 0.15997 0.16000 0.16001 0.16003 0.16014 0.16023 0.16042 0.16120 0.16160 0.16224 0.16487 0.17814 0.18926 0.20591 0.21058 0.21653 0.21973 0.22030 0.22124 0.22478 0.22826 0.23306 0.23363 0.23821 0.23972 0.24969 0.25073 0.26034 0.31146 0.33613 0.33860 0.33949 0.34001 0.34142 0.34395 0.35376 0.35399 0.35437 0.35478 0.35491 0.35562 0.35603 0.35784 0.35865 0.35953 0.38252 0.38726 0.41128 0.41889 0.42341 0.42667 0.43383 0.43862 0.45412 0.45652 0.46425 0.46584 0.46958 0.47484 0.47560 0.48033 0.48621 0.49807 0.52379 0.52986 0.58846 -2.39176998e-08 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 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 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 2.60630 2.04973 2.68069 2.72829 3.09703 2.69695 2.57711 2.67554 2.67211 2.05383 2.58990 2.58470 2.05359 2.66635 2.04913 2.05791 2.47536 3.11118 3.10891 2.34137 2.08364 2.07995 2.07271 2.07705 2.08397 2.08132 2.66619 1.90342 2.63028 2.65245 2.64716 2.61920 2.05214 2.62497 2.04520 2.63109 2.05055 2.62735 2.05014 2.04809 2.07226 2.16784 2.04298 2.01865 2.11343 2.15048 2.10669 2.07351 2.10297 2.09834 2.06576 2.11892 2.08848 2.08184 2.11282 2.08857 2.08171 2.11290 2.05983 2.12450 2.09885 2.08440 2.16691 2.03187 2.08232 1.91042 1.95210 1.87525 1.92112 1.90970 1.89430 1.94573 1.94571 1.95786 1.86289 1.87308 1.87371 1.92262 1.97865 1.98219 1.85204 1.85766 1.86207 2.09235 2.09451 2.09485 2.00447 2.20120 1.99934 2.06647 2.15054 2.06613 2.10891 2.08007 2.09417 2.09743 2.09495 2.09080 2.10557 2.08115 2.09642 2.11660 2.07238 2.09419 2.07162 2.10561 2.10595 -3.10213 0.00270 0.02345 3.12828 -0.03170 -3.11500 3.09412 0.01082 0.00762 -3.14099 -3.09634 0.03823 -1.93681 0.19709 2.27422 1.16517 -2.98412 -0.90699 -0.03069 3.13019 3.11804 -0.00426 -3.13148 0.00310 -3.10832 0.02297 0.01338 -3.13852 0.00186 3.14037 -3.12020 0.01831 0.00686 3.09015 3.13800 -0.06190 0.00149 3.14082 -3.13697 0.00236 3.13648 -0.00285 -0.00289 3.14098 0.00049 -3.13890 1.04843 3.12836 -1.05280 -1.10390 0.97604 3.07806 3.09909 -1.10417 0.99786 3.06968 -1.14126 0.98793 -1.08574 0.98651 3.11570 1.00385 3.07609 -1.07790 2.67304 -0.90840 -0.41017 2.29157 3.10099 -0.05141 -0.47934 2.65145 3.13166 -0.01898 0.00034 3.13289 3.14095 -0.00279 -0.01145 3.12800 0.01088 3.14135 -3.12159 0.00888 0.01168 -3.13609 -3.12777 0.00764 -0.01076 3.13040 -3.14113 0.00002 -0.00049 3.14155 -3.13582 0.00621 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 -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 0.00000 -0.00000 -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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 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0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00004 0.00003 0.00003 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00003 -0.00001 2.60630 2.04974 2.68068 2.72829 3.09697 2.69691 2.57716 2.67554 2.67214 2.05383 2.58991 2.58467 2.05358 2.66640 2.04913 2.05791 2.47533 3.11117 3.10891 2.34139 2.08363 2.07994 2.07270 2.07706 2.08398 2.08134 2.66615 1.90341 2.63023 2.65244 2.64718 2.61921 2.05214 2.62495 2.04520 2.63107 2.05055 2.62738 2.05014 2.04809 2.07222 2.16783 2.04303 2.01867 2.11344 2.15045 2.10668 2.07352 2.10297 2.09834 2.06578 2.11890 2.08847 2.08186 2.11281 2.08856 2.08169 2.11293 2.05983 2.12454 2.09881 2.08437 2.16691 2.03190 2.08231 1.91051 1.95210 1.87525 1.92116 1.90967 1.89420 1.94576 1.94565 1.95779 1.86291 1.87311 1.87376 1.92253 1.97877 1.98219 1.85204 1.85766 1.86204 2.09233 2.09456 2.09482 2.00446 2.20126 1.99935 2.06651 2.15051 2.06612 2.10892 2.08007 2.09416 2.09744 2.09493 2.09081 2.10557 2.08113 2.09642 2.11660 2.07239 2.09418 2.07162 2.10563 2.10594 -3.10207 0.00268 0.02346 3.12820 -0.03169 -3.11501 3.09409 0.01076 0.00759 -3.14079 -3.09629 0.03851 -1.93693 0.19708 2.27410 1.16496 -2.98421 -0.90719 -0.03065 3.13024 3.11785 -0.00445 -3.13159 0.00323 -3.10834 0.02295 0.01335 -3.13855 0.00194 3.14045 -3.12011 0.01840 0.00685 3.09017 3.13799 -0.06188 0.00156 3.14083 -3.13689 0.00238 3.13648 -0.00298 -0.00282 3.14090 0.00052 -3.13900 1.04835 3.12830 -1.05289 -1.10405 0.97590 3.07790 3.09904 -1.10420 0.99780 3.06979 -1.14113 0.98810 -1.08549 0.98677 3.11600 1.00402 3.07628 -1.07767 2.67310 -0.90815 -0.41014 2.29179 3.10077 -0.05167 -0.47937 2.65138 3.13155 -0.01906 0.00027 3.13284 3.14106 -0.00274 -0.01138 3.12801 0.01090 3.14137 -3.12160 0.00887 0.01166 -3.13612 -3.12773 0.00768 -0.01072 3.13041 -3.14109 0.00004 -0.00051 3.14153 -3.13585 0.00620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.000477 0.000106 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.141315e-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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 15 15 15 16 16 16 20 20 20 24 25 25 27 27 28 28 29 29 30 30 32 32 34 2 6 24 3 15 4 14 5 7 8 24 9 11 10 12 13 14 16 20 38 17 18 19 21 22 23 25 26 27 28 29 30 31 32 33 34 35 34 36 37 1.3792 1.0847 1.4186 1.4437 1.6389 1.4272 1.3637 1.4158 1.414 1.0868 1.3705 1.3678 1.0867 1.411 1.0844 1.089 1.3099 1.6464 1.6452 1.239 1.1026 1.1007 1.0968 1.0991 1.1028 1.1014 1.4109 1.0072 1.3919 1.4036 1.4008 1.386 1.0859 1.3891 1.0823 1.3923 1.0851 1.3903 1.0849 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 1 1 5 24 24 26 25 25 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 25 25 25 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 6 24 24 3 15 15 4 14 14 5 7 7 8 24 24 9 11 11 10 12 12 13 14 14 10 16 20 38 20 38 38 17 18 19 18 19 19 21 22 23 22 23 23 5 25 25 26 27 27 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 118.7318 124.208 117.0542 115.6603 121.0907 123.2133 120.7042 118.8031 120.4914 120.226 118.3593 121.4052 119.6609 119.2809 121.0555 119.6663 119.2731 121.0604 118.0197 121.7247 120.2555 119.4275 124.1546 116.4178 119.3083 109.4593 111.8473 107.444 110.0719 109.4179 108.5352 111.4821 111.4809 112.1769 106.7356 107.3195 107.3559 110.158 113.3685 113.5713 106.1141 106.4361 106.6888 119.8828 120.0069 120.0259 114.8476 126.1194 114.5535 118.4002 123.2167 118.3803 120.8318 119.1793 119.9868 120.1742 120.0318 119.7939 120.6401 119.2411 120.1158 121.2722 118.7385 119.9883 118.6952 120.6426 120.6622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 24 24 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 13 2 2 2 20 20 20 38 38 38 2 2 2 16 16 16 38 38 38 1 1 5 5 24 24 26 26 25 25 29 29 25 25 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 2 2 2 2 24 24 24 24 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 5 5 5 5 7 7 7 7 24 24 24 24 9 9 9 9 10 10 10 10 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 3 15 3 15 5 25 5 25 4 14 4 14 16 20 38 16 20 38 5 7 5 7 10 10 8 24 8 24 9 11 9 11 1 25 1 25 10 12 10 12 13 14 13 14 3 3 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 26 27 26 27 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 -177.7387 0.1547 1.3438 179.2373 -1.8164 -178.4766 177.2802 0.6201 0.4367 -179.9656 -177.4071 2.1907 -110.9712 11.2922 130.3031 66.7591 -170.9775 -51.9665 -1.7586 179.3469 178.6504 -0.2441 -179.4207 0.1779 -178.0936 1.3161 0.7665 -179.8237 0.1064 179.9302 -178.7744 1.0493 0.3929 177.0523 179.7942 -3.5463 0.0856 179.9558 -179.735 0.1353 179.7068 -0.163 -0.1654 179.9647 0.028 -179.8455 60.0704 179.2419 -60.3209 -63.2487 55.9227 176.36 177.5645 -63.264 57.1732 175.8795 -65.3896 56.6042 -62.2082 56.5227 178.5165 57.5161 176.247 -61.7592 153.154 -52.0475 -23.5013 131.2972 177.6736 -2.9453 -27.4643 151.9167 179.4307 -1.0874 0.0192 179.5011 179.9629 -0.1601 -0.6559 179.2211 0.6235 179.9863 -178.8542 0.5085 0.6693 -179.6849 -179.208 0.4378 -0.6162 179.3585 -179.9734 0.0014 -0.0278 179.9975 -179.6693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 5 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 7 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 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. 38 38 38 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 0 243.0062999999999 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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|25 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|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 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|28 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|29 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|30 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|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 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|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 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|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 1.10438 0.88464 0.24013 0.22363 0.17785 0.74983 0.52771 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0.01684 0.03153 1.10437 0.88491 0.21166 0.20540 0.21802 0.73413 0.49800 0.48430 0.51522 0.51801 0.36415 0.34550 0.39649 0.08276 0.01923 0.03569 -0.01781 0.01012 0.00793 0.00192 0.00177 0.01351 0.27072 0.49287 0.11703 -0.00851 0.00784 0.00513 0.01032 0.27101 0.49371 0.11818 0.00003 0.00753 0.00969 0.00617 0.27138 0.47815 0.10353 0.01473 0.00780 0.01003 0.00611 1.10438 0.88489 0.21068 0.22269 0.20175 0.73331 0.49658 0.52226 0.47692 0.52385 0.36938 0.41863 0.33100 0.04322 0.01848 -0.00109 -0.00887 0.00542 0.01406 0.00302 0.00498 0.00809 0.27116 0.48954 0.10261 -0.01797 0.00814 0.01007 0.00526 0.27075 0.49274 0.11317 -0.00419 0.00762 0.00638 0.00938 0.27118 0.48786 0.11913 0.01692 0.00790 0.00621 0.00914 1.10450 0.88470 0.20168 0.25165 0.17369 0.75833 0.48352 0.55427 0.44260 0.38017 0.05514 0.15199 0.35311 -0.46656 -0.08053 -0.02807 0.00842 0.00576 0.01634 0.01537 0.03316 0.02857 1.09519 0.89602 0.24098 0.27724 0.29247 0.83045 0.56668 0.62703 0.65367 0.67670 0.30419 0.46335 0.52503 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0.29777 -0.02833 -0.05956 0.05219 0.10348 0.01012 0.01624 0.00723 0.01293 0.01399 0.27139 0.47398 0.01832 -0.03558 0.01516 0.00552 0.00540 1.10435 0.88478 0.23110 0.19655 0.21506 0.74833 0.52105 0.47495 0.50016 0.44821 0.20082 0.33283 0.25563 0.09312 0.00663 0.01910 0.01001 0.01083 0.01664 0.00791 0.00937 0.01284 0.27301 0.49714 0.03560 -0.03534 0.01356 0.00534 0.00557 0.27280 0.49522 0.03008 -0.04946 0.00548 0.00756 0.01132 0.27276 0.49658 0.04169 -0.02641 0.00825 0.00876 0.00784 0.26017 0.53454 0.36500 -0.05103 0.00387 0.00197 0.00508 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 C C C C C H C H C C H H H N B C H H H C H H H C N H C C C C H C H C H H H H -0.496332 0.062552 -2.088797 1.157214 -0.324981 0.184985 0.065381 0.153966 -0.509054 0.037161 0.192329 0.215581 0.216886 0.157354 0.022520 -0.635285 0.104605 0.093678 0.108266 -0.583613 0.131187 0.104146 0.081657 0.672204 -0.043907 0.300782 -0.150580 -0.717857 0.460480 -0.385783 0.188707 -0.224041 0.245809 -0.300266 0.205116 0.226998 0.190523 -0.119592 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 66 67 68 69 70 71 72 73 74 75 O O O O O V V V V V -0.270430 -0.263331 -0.250338 -0.235928 -0.220673 0.061663 0.066370 0.071494 0.077400 0.084170 1.155145 1.476394 1.146932 1.274845 1.303130 1.275056 0.210298 0.109346 0.141497 0.129563 7.895373557865D+02 8.8380 6.9488 0.9211 11.2803 -152.6565 -134.1299 -131.3017 -16.1428 -8.8988 4.2910 -13.2938 5.2328 8.0610 -16.1428 -8.8988 4.2910 1633.2725 -18.8410 75.7491 525.9479 39.7883 100.2549 511.2442 -40.3069 29.6566 -31.2390 -19145.1609 -2882.0445 -745.7423 -584.7535 -1452.1237 -496.6962 -145.9798 -813.8031 -125.3500 -3631.1827 -3286.3253 -634.9843 204.1868 -283.8888 -25.9994 0 -793.0349273 5.498E-9 8.739E-6 -9.8835912,3.8904603,5.9931308,-12.0017663,-6.6160102,3.1902744 C01 [X(C17H18B1N2)] -4.3408429 3.3477745 -0.0696699 -0.000003985 0.000017105 -0.000003408 0.000001250 -0.000015120 -0.000007759 -0.000016742 -0.000002365 0.000022687 0.000000416 -0.000013031 -0.000005179 0.000015036 0.000008552 -0.000007109 0.000002549 -0.000004067 0.000002787 0.000017301 0.000005432 -0.000005751 -0.000002470 0.000000829 -0.000005769 -0.000014991 0.000014592 0.000003084 0.000003963 -0.000033726 -0.000010828 0.000002480 -0.000002130 -0.000006821 0.000006591 -0.000003362 -0.000004709 0.000003625 -0.000004364 0.000003596 0.000021938 0.000013926 -0.000008121 -0.000006568 0.000003557 0.000018921 0.000008796 -0.000006239 0.000012047 -0.000003367 0.000005841 0.000007004 -0.000007940 -0.000001330 0.000002420 -0.000004915 -0.000001785 0.000006296 -0.000001702 0.000007810 0.000000865 0.000000407 -0.000000241 0.000012445 -0.000010038 -0.000005485 0.000005464 -0.000005890 -0.000003125 0.000003783 -0.000018985 -0.000014533 0.000007752 0.000008195 -0.000000056 -0.000020379 0.000002021 0.000004820 -0.000009050 -0.000002039 0.000013029 0.000017681 0.000004714 0.000004062 -0.000000500 0.000000766 -0.000006818 -0.000005430 -0.000000560 0.000002421 -0.000008613 -0.000001525 0.000006737 -0.000005940 0.000007397 0.000005319 -0.000002361 0.000000464 0.000000696 -0.000000706 -0.000008531 0.000004520 0.000000217 -0.000000861 0.000007028 -0.000003352 0.000000202 -0.000002023 0.000000503 0.000000964 0.000001639 -0.000001743 0.000002036 -0.000008114 -0.000004022 243.0062999999999 AuxInfo=1/0/N:16,20,34,30,32,9,7,28,29,10,5,1,4,27,24,2,3,15,14,25/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4,19.2/rA:38nC3C3C3C3C3HC3HC3C3HHHN2B4CHHHCHHHC3NHC3C3C3C3HC3HC3HHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;s1s5;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;s15;/rC:-3.9484,-.1827,.138;-2.5798,-.1058,-.0145;-2.0252,1.2272,-.019;-2.8686,2.3679,.1367;-4.2698,2.2067,.2609;-4.4135,-1.1615,.1856;-2.2713,3.6496,.139;-4.9064,3.0833,.3478;-.9165,3.7653,-.0084;-.1628,2.5822,-.1605;-2.8998,4.5285,.2554;-.4238,4.7312,-.0123;.9171,2.6479,-.2844;-.6779,1.3778,-.1665;-1.6633,-1.4598,-.1265;-.7391,-1.6101,1.2277;-1.3612,-1.6849,2.1349;-.1184,-2.5184,1.1933;-.0634,-.757,1.3646;-2.5843,-2.8071,-.3339;-1.9414,-3.6867,-.479;-3.2256,-3.0363,.5334;-3.2466,-2.7569,-1.2125;-4.8022,.9438,.2571;-6.189,.7617,.4421;-6.654,1.5141,.924;-7.0251,-.0262,-.3436;-8.3773,-.1309,.0177;-6.5859,-.7098,-1.4847;-9.257,-.8924,-.7356;-8.73,.3871,.9046;-7.4756,-1.48,-2.2228;-5.5516,-.6375,-1.795;-8.8144,-1.5813,-1.8616;-10.297,-.9556,-.4325;-7.1094,-2.0037,-3.0995;-9.5,-2.1851,-2.4447;-.9276,-1.3296,-1.1149; Gaussian 16 GINC-IRENE5432 PENASFRA me_phquinolinamine_hydride AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 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 0 243.0062999999999 AuxInfo=1/0/N:16,20,34,30,32,9,7,28,29,10,5,1,4,27,24,2,3,15,14,25/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4,19.2/rA:38nC3C3C3C3C3HC3HC3C3HHHN2B4CHHHCHHHC3NHC3C3C3C3HC3HC3HHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;s1s5;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;s15;/rC:-3.9484,-.1827,.138;-2.5798,-.1058,-.0145;-2.0252,1.2272,-.019;-2.8686,2.3679,.1367;-4.2698,2.2067,.2609;-4.4135,-1.1615,.1856;-2.2713,3.6496,.139;-4.9064,3.0833,.3478;-.9165,3.7653,-.0084;-.1628,2.5822,-.1605;-2.8998,4.5285,.2554;-.4238,4.7312,-.0123;.9171,2.6479,-.2844;-.6779,1.3778,-.1665;-1.6633,-1.4598,-.1265;-.7391,-1.6101,1.2277;-1.3612,-1.6849,2.1349;-.1184,-2.5184,1.1933;-.0634,-.757,1.3646;-2.5843,-2.8071,-.3339;-1.9414,-3.6867,-.479;-3.2256,-3.0363,.5334;-3.2466,-2.7569,-1.2125;-4.8022,.9438,.2571;-6.189,.7617,.4421;-6.654,1.5141,.924;-7.0251,-.0262,-.3437;-8.3773,-.1309,.0177;-6.5859,-.7098,-1.4847;-9.257,-.8924,-.7356;-8.73,.3871,.9046;-7.4756,-1.48,-2.2228;-5.5516,-.6375,-1.795;-8.8144,-1.5813,-1.8616;-10.297,-.9556,-.4325;-7.1094,-2.0037,-3.0995;-9.5,-2.1851,-2.4447;-.9276,-1.3296,-1.1149; me_phquinolinamine_hydride Redundant internal coordinates found in file. (old form). Charge = -1 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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 15 15 15 16 16 16 20 20 20 24 25 25 27 27 28 28 29 29 30 30 32 32 34 2 6 24 3 15 4 14 5 7 8 24 9 11 10 12 13 14 16 20 38 17 18 19 21 22 23 25 26 27 28 29 30 31 32 33 34 35 34 36 37 1.3792 1.0847 1.4186 1.4437 1.6389 1.4272 1.3637 1.4158 1.414 1.0868 1.3705 1.3678 1.0867 1.411 1.0844 1.089 1.3099 1.6464 1.6452 1.239 1.1026 1.1007 1.0968 1.0991 1.1028 1.1014 1.4109 1.0072 1.3919 1.4036 1.4008 1.386 1.0859 1.3891 1.0823 1.3923 1.0851 1.3903 1.0849 1.0838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 1 1 5 24 24 26 25 25 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 25 25 25 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 6 24 24 3 15 15 4 14 14 5 7 7 8 24 24 9 11 11 10 12 12 13 14 14 10 16 20 38 20 38 38 17 18 19 18 19 19 21 22 23 22 23 23 5 25 25 26 27 27 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 118.7318 124.208 117.0542 115.6603 121.0907 123.2133 120.7042 118.8031 120.4914 120.226 118.3593 121.4052 119.6609 119.2809 121.0555 119.6663 119.2731 121.0604 118.0197 121.7247 120.2555 119.4275 124.1546 116.4178 119.3083 109.4593 111.8473 107.444 110.0719 109.4179 108.5352 111.4821 111.4809 112.1769 106.7356 107.3195 107.3559 110.158 113.3685 113.5713 106.1141 106.4361 106.6888 119.8828 120.0069 120.0259 114.8476 126.1194 114.5535 118.4002 123.2167 118.3803 120.8318 119.1793 119.9868 120.1742 120.0318 119.7939 120.6401 119.2411 120.1158 121.2722 118.7385 119.9883 118.6952 120.6426 120.6622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 24 24 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 13 2 2 2 20 20 20 38 38 38 2 2 2 16 16 16 38 38 38 1 1 5 5 24 24 26 26 25 25 29 29 25 25 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 2 2 2 2 24 24 24 24 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 5 5 5 5 7 7 7 7 24 24 24 24 9 9 9 9 10 10 10 10 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 3 15 3 15 5 25 5 25 4 14 4 14 16 20 38 16 20 38 5 7 5 7 10 10 8 24 8 24 9 11 9 11 1 25 1 25 10 12 10 12 13 14 13 14 3 3 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 26 27 26 27 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 -177.7387 0.1547 1.3438 179.2373 -1.8164 -178.4766 177.2802 0.6201 0.4367 -179.9656 -177.4071 2.1907 -110.9712 11.2922 130.3031 66.7591 -170.9775 -51.9665 -1.7586 179.3469 178.6504 -0.2441 -179.4207 0.1779 -178.0936 1.3161 0.7665 -179.8237 0.1064 179.9302 -178.7744 1.0493 0.3929 177.0523 179.7942 -3.5463 0.0856 179.9558 -179.735 0.1353 179.7068 -0.163 -0.1654 179.9647 0.028 -179.8455 60.0704 179.2419 -60.3209 -63.2487 55.9227 176.36 177.5645 -63.264 57.1732 175.8795 -65.3896 56.6042 -62.2082 56.5227 178.5165 57.5161 176.247 -61.7592 153.154 -52.0475 -23.5013 131.2972 177.6736 -2.9453 -27.4643 151.9167 179.4307 -1.0874 0.0192 179.5011 179.9629 -0.1601 -0.6559 179.2211 0.6235 179.9863 -178.8542 0.5085 0.6693 -179.6849 -179.208 0.4378 -0.6162 179.3585 -179.9734 0.0014 -0.0278 179.9975 -179.6693 0.356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00203 0.00253 0.00360 0.00450 0.00722 0.01134 0.01411 0.01425 0.01634 0.01692 0.01728 0.01776 0.01844 0.01984 0.02122 0.02219 0.02262 0.02294 0.02398 0.02476 0.02531 0.02588 0.02837 0.02913 0.02977 0.03037 0.03074 0.03238 0.03310 0.03377 0.03776 0.03948 0.04106 0.04219 0.04661 0.04748 0.09032 0.09915 0.10331 0.10364 0.10782 0.10859 0.10990 0.11110 0.11478 0.11511 0.11746 0.11967 0.12183 0.12572 0.12688 0.13020 0.13426 0.13658 0.14955 0.17027 0.18090 0.18220 0.18277 0.18868 0.19369 0.19371 0.19726 0.19840 0.19944 0.20564 0.21014 0.21797 0.22228 0.23664 0.25987 0.26677 0.27810 0.31082 0.31717 0.31785 0.31969 0.32504 0.32947 0.33513 0.33682 0.34842 0.35293 0.35494 0.35603 0.35751 0.35942 0.36045 0.36164 0.36437 0.36648 0.37206 0.38071 0.39583 0.40951 0.41494 0.42183 0.43313 0.43694 0.46987 0.47626 0.47834 0.49074 0.49470 0.51569 0.52558 0.53147 0.57443 Angle between quadratic step and forces= 69.43 degrees. 1 2 0.00019765 0.00000003 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 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.60630 2.04973 2.68069 2.72829 3.09703 2.69695 2.57711 2.67554 2.67211 2.05383 2.58990 2.58470 2.05359 2.66635 2.04913 2.05791 2.47536 3.11118 3.10891 2.34137 2.08364 2.07995 2.07271 2.07705 2.08397 2.08132 2.66619 1.90342 2.63028 2.65245 2.64716 2.61920 2.05214 2.62497 2.04520 2.63109 2.05055 2.62735 2.05014 2.04809 2.07226 2.16784 2.04298 2.01865 2.11343 2.15048 2.10669 2.07351 2.10297 2.09834 2.06576 2.11892 2.08848 2.08184 2.11282 2.08857 2.08171 2.11290 2.05983 2.12450 2.09885 2.08440 2.16691 2.03187 2.08232 1.91042 1.95210 1.87525 1.92112 1.90970 1.89430 1.94573 1.94571 1.95786 1.86289 1.87308 1.87371 1.92262 1.97865 1.98219 1.85204 1.85766 1.86207 2.09235 2.09451 2.09485 2.00447 2.20120 1.99934 2.06647 2.15054 2.06613 2.10891 2.08007 2.09417 2.09743 2.09495 2.09080 2.10557 2.08115 2.09642 2.11660 2.07238 2.09419 2.07162 2.10561 2.10595 -3.10213 0.00270 0.02345 3.12828 -0.03170 -3.11500 3.09412 0.01082 0.00762 -3.14099 -3.09634 0.03823 -1.93681 0.19709 2.27422 1.16517 -2.98412 -0.90699 -0.03069 3.13019 3.11804 -0.00426 -3.13148 0.00310 -3.10832 0.02297 0.01338 -3.13852 0.00186 3.14037 -3.12020 0.01831 0.00686 3.09015 3.13800 -0.06190 0.00149 3.14082 -3.13697 0.00236 3.13648 -0.00285 -0.00289 3.14098 0.00049 -3.13890 1.04843 3.12836 -1.05280 -1.10390 0.97604 3.07806 3.09909 -1.10417 0.99786 3.06968 -1.14126 0.98793 -1.08574 0.98651 3.11570 1.00385 3.07609 -1.07790 2.67304 -0.90840 -0.41017 2.29157 3.10099 -0.05141 -0.47934 2.65145 3.13166 -0.01898 0.00034 3.13289 3.14095 -0.00279 -0.01145 3.12800 0.01088 3.14135 -3.12159 0.00888 0.01168 -3.13609 -3.12777 0.00764 -0.01076 3.13040 -3.14113 0.00002 -0.00049 3.14155 -3.13582 0.00621 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 -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 0.00000 -0.00000 -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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -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 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00002 0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00005 0.00001 -0.00004 0.00003 -0.00002 0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00006 0.00001 0.00005 0.00004 -0.00002 -0.00015 0.00004 -0.00010 -0.00001 0.00005 -0.00004 0.00006 -0.00013 0.00015 0.00001 -0.00004 0.00004 -0.00004 -0.00004 0.00006 -0.00002 -0.00003 0.00005 -0.00002 0.00003 -0.00003 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00008 -0.00006 -0.00014 0.00002 -0.00001 -0.00004 -0.00007 0.00006 0.00025 0.00014 0.00033 -0.00018 -0.00008 -0.00022 -0.00026 -0.00016 -0.00030 -0.00002 0.00002 -0.00021 -0.00017 -0.00006 0.00013 0.00000 -0.00003 -0.00004 -0.00007 0.00008 0.00005 0.00012 0.00009 0.00002 0.00006 -0.00001 0.00003 0.00005 -0.00001 0.00008 0.00002 -0.00002 -0.00010 0.00003 -0.00005 0.00001 -0.00007 -0.00005 -0.00002 -0.00002 -0.00013 -0.00010 -0.00010 0.00004 0.00007 0.00007 0.00032 0.00027 0.00035 0.00044 0.00039 0.00046 0.00034 0.00030 0.00037 0.00017 0.00018 0.00014 0.00015 -0.00019 -0.00027 -0.00017 -0.00026 -0.00016 -0.00010 -0.00008 -0.00002 0.00017 0.00008 0.00009 0.00000 0.00003 0.00003 -0.00004 -0.00003 -0.00004 -0.00004 0.00005 0.00005 0.00003 0.00000 0.00003 -0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00004 -0.00003 0.00007 -0.00003 0.00004 0.00001 0.00003 -0.00004 -0.00000 0.00007 0.00000 0.00000 -0.00005 0.00001 -0.00001 0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00005 -0.00000 -0.00003 -0.00002 0.00002 0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00006 0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00005 0.00001 -0.00004 0.00003 -0.00002 0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00006 0.00001 0.00005 0.00004 -0.00002 -0.00015 0.00004 -0.00010 -0.00001 0.00005 -0.00004 0.00006 -0.00013 0.00015 0.00001 -0.00004 0.00004 -0.00004 -0.00004 0.00006 -0.00002 -0.00003 0.00005 -0.00002 0.00003 -0.00003 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00008 -0.00006 -0.00014 0.00002 -0.00001 -0.00004 -0.00007 0.00006 0.00025 0.00014 0.00033 -0.00018 -0.00008 -0.00022 -0.00026 -0.00016 -0.00030 -0.00002 0.00002 -0.00021 -0.00017 -0.00006 0.00013 0.00000 -0.00003 -0.00004 -0.00007 0.00008 0.00005 0.00012 0.00009 0.00002 0.00006 -0.00001 0.00003 0.00005 -0.00001 0.00008 0.00002 -0.00002 -0.00010 0.00003 -0.00005 0.00001 -0.00007 -0.00005 -0.00002 -0.00002 -0.00013 -0.00010 -0.00010 0.00004 0.00007 0.00007 0.00032 0.00027 0.00035 0.00044 0.00039 0.00046 0.00034 0.00030 0.00037 0.00017 0.00018 0.00014 0.00015 -0.00019 -0.00027 -0.00017 -0.00026 -0.00016 -0.00010 -0.00008 -0.00002 0.00017 0.00008 0.00009 0.00000 0.00003 0.00003 -0.00004 -0.00003 -0.00004 -0.00004 0.00005 0.00005 0.00003 0.00000 0.00003 -0.00000 -0.00002 0.00000 -0.00002 0.00000 2.60632 2.04974 2.68066 2.72828 3.09698 2.69692 2.57718 2.67551 2.67215 2.05384 2.58993 2.58466 2.05359 2.66642 2.04913 2.05791 2.47531 3.11119 3.10890 2.34141 2.08364 2.07994 2.07270 2.07705 2.08399 2.08133 2.66613 1.90341 2.63025 2.65244 2.64718 2.61921 2.05213 2.62496 2.04520 2.63107 2.05055 2.62737 2.05014 2.04809 2.07220 2.16787 2.04301 2.01864 2.11341 2.15051 2.10669 2.07353 2.10295 2.09835 2.06577 2.11890 2.08851 2.08186 2.11277 2.08858 2.08167 2.11293 2.05981 2.12453 2.09884 2.08438 2.16692 2.03189 2.08233 1.91049 1.95211 1.87530 1.92116 1.90968 1.89415 1.94577 1.94561 1.95784 1.86294 1.87304 1.87377 1.92249 1.97880 1.98221 1.85200 1.85770 1.86203 2.09231 2.09458 2.09482 2.00444 2.20125 1.99932 2.06650 2.15051 2.06612 2.10891 2.08008 2.09416 2.09744 2.09493 2.09081 2.10557 2.08113 2.09642 2.11659 2.07239 2.09418 2.07162 2.10563 2.10594 -3.10213 0.00262 0.02339 3.12814 -0.03168 -3.11501 3.09408 0.01075 0.00768 -3.14074 -3.09620 0.03856 -1.93699 0.19701 2.27400 1.16490 -2.98428 -0.90729 -0.03071 3.13022 3.11783 -0.00443 -3.13155 0.00323 -3.10832 0.02295 0.01334 -3.13858 0.00194 3.14042 -3.12008 0.01840 0.00688 3.09021 3.13799 -0.06187 0.00154 3.14082 -3.13689 0.00238 3.13645 -0.00295 -0.00285 3.14093 0.00050 -3.13896 1.04838 3.12834 -1.05282 -1.10403 0.97594 3.07796 3.09913 -1.10409 0.99793 3.07000 -1.14099 0.98828 -1.08530 0.98690 3.11617 1.00419 3.07639 -1.07753 2.67321 -0.90822 -0.41004 2.29172 3.10080 -0.05167 -0.47952 2.65119 3.13149 -0.01908 0.00025 3.13286 3.14112 -0.00271 -0.01136 3.12800 0.01091 3.14138 -3.12163 0.00884 0.01164 -3.13613 -3.12772 0.00769 -0.01073 3.13040 -3.14110 0.00002 -0.00051 3.14155 -3.13584 0.00622 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001285 0.000198 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.589347e-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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 15 15 15 16 16 16 20 20 20 24 25 25 27 27 28 28 29 29 30 30 32 32 34 2 6 24 3 15 4 14 5 7 8 24 9 11 10 12 13 14 16 20 38 17 18 19 21 22 23 25 26 27 28 29 30 31 32 33 34 35 34 36 37 1.3792 1.0847 1.4186 1.4437 1.6389 1.4272 1.3637 1.4158 1.414 1.0868 1.3705 1.3678 1.0867 1.411 1.0844 1.089 1.3099 1.6464 1.6452 1.239 1.1026 1.1007 1.0968 1.0991 1.1028 1.1014 1.4109 1.0072 1.3919 1.4036 1.4008 1.386 1.0859 1.3891 1.0823 1.3923 1.0851 1.3903 1.0849 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 1 1 5 24 24 26 25 25 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 25 25 25 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 6 24 24 3 15 15 4 14 14 5 7 7 8 24 24 9 11 11 10 12 12 13 14 14 10 16 20 38 20 38 38 17 18 19 18 19 19 21 22 23 22 23 23 5 25 25 26 27 27 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 118.7318 124.208 117.0542 115.6603 121.0907 123.2133 120.7042 118.8031 120.4914 120.226 118.3593 121.4052 119.6609 119.2809 121.0555 119.6663 119.2731 121.0604 118.0197 121.7247 120.2555 119.4275 124.1546 116.4178 119.3083 109.4593 111.8473 107.444 110.0719 109.4179 108.5352 111.4821 111.4809 112.1769 106.7356 107.3195 107.3559 110.158 113.3685 113.5713 106.1141 106.4361 106.6888 119.8828 120.0069 120.0259 114.8476 126.1194 114.5535 118.4002 123.2167 118.3803 120.8318 119.1793 119.9868 120.1742 120.0318 119.7939 120.6401 119.2411 120.1158 121.2722 118.7385 119.9883 118.6952 120.6426 120.6622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 24 24 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 13 2 2 2 20 20 20 38 38 38 2 2 2 16 16 16 38 38 38 1 1 5 5 24 24 26 26 25 25 29 29 25 25 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 2 2 2 2 24 24 24 24 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 5 5 5 5 7 7 7 7 24 24 24 24 9 9 9 9 10 10 10 10 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 3 15 3 15 5 25 5 25 4 14 4 14 16 20 38 16 20 38 5 7 5 7 10 10 8 24 8 24 9 11 9 11 1 25 1 25 10 12 10 12 13 14 13 14 3 3 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 26 27 26 27 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 -177.7387 0.1547 1.3438 179.2373 -1.8164 -178.4766 177.2802 0.6201 0.4367 -179.9656 -177.4071 2.1907 -110.9712 11.2922 130.3031 66.7591 -170.9775 -51.9665 -1.7586 179.3469 178.6504 -0.2441 -179.4207 0.1779 -178.0936 1.3161 0.7665 -179.8237 0.1064 179.9302 -178.7744 1.0493 0.3929 177.0523 179.7942 -3.5463 0.0856 179.9558 -179.735 0.1353 179.7068 -0.163 -0.1654 179.9647 0.028 -179.8455 60.0704 179.2419 -60.3209 -63.2487 55.9227 176.36 177.5645 -63.264 57.1732 175.8795 -65.3896 56.6042 -62.2082 56.5227 178.5165 57.5161 176.247 -61.7592 153.154 -52.0475 -23.5013 131.2972 177.6736 -2.9453 -27.4643 151.9167 179.4307 -1.0874 0.0192 179.5011 179.9629 -0.1601 -0.6559 179.2211 0.6235 179.9863 -178.8542 0.5085 0.6693 -179.6849 -179.208 0.4378 -0.6162 179.3585 -179.9734 0.0014 -0.0278 179.9975 -179.6693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.379196 0.000000 2.389796 1.443749 0.000000 2.769769 2.495070 1.427162 0.000000 2.414100 2.877402 2.464912 1.415834 0.000000 1.084671 2.125313 3.384000 3.852976 3.372087 0.000000 4.183191 3.771115 2.439953 1.414019 2.467891 5.266604 0.000000 3.410094 3.964141 3.446847 2.169975 1.086840 4.276355 2.703308 0.000000 4.980046 4.213292 2.769712 2.405147 3.707611 6.044812 1.367764 4.063446 0.000000 4.697277 3.617772 2.307500 2.730520 4.145561 5.674768 2.382190 4.796984 1.410970 0.000000 4.827939 4.653117 3.426148 2.164056 2.695850 5.888276 1.086712 2.474626 2.141372 3.384054 0.000000 6.049184 5.295765 3.852650 3.403666 4.608649 7.119060 2.146248 4.789512 1.084352 2.169896 2.498654 0.000000 5.644834 4.459167 3.278146 3.819380 5.234101 6.568698 3.368779 5.873880 2.164862 1.088997 4.289082 2.492407 0.000000 3.636520 2.416913 1.363748 2.423166 3.711008 4.530650 2.791661 4.588428 2.404577 1.309905 3.878339 3.366574 2.042324 0.000000 2.631072 1.638875 2.713383 4.021611 4.515211 2.783908 5.152247 5.601992 5.279484 4.311610 6.126496 6.314903 4.853513 3.004077 0.000000 3.677551 2.682193 3.355354 4.642143 5.288518 3.845561 5.585418 6.337858 5.518510 4.453551 6.579946 6.469086 4.812474 3.297702 1.646365 0.000000 3.596858 2.932288 3.682413 4.763392 5.207300 3.659189 5.767861 6.204616 5.873330 4.991279 6.671231 6.830498 5.460502 3.891451 2.292563 1.102613 0.000000 4.608452 3.652115 4.374342 5.705776 6.358455 4.615681 6.617415 7.417455 6.447119 5.277333 7.633724 7.355492 5.472322 4.164383 2.291097 1.100663 1.768091 0.000000 4.114314 2.942495 3.114487 4.375169 5.262659 4.525138 5.078876 6.263911 4.802500 3.672307 6.100133 5.669770 3.908190 2.697978 2.297130 1.096831 1.771682 1.770523 0.000000 2.995109 2.720144 4.085011 5.204129 5.322868 2.514757 6.481518 6.368164 6.788501 5.910833 7.365965 7.848417 6.482254 4.601722 1.645163 2.697446 2.974936 2.914861 3.666424 0.000000 4.084910 3.666951 4.936132 6.156089 6.379759 3.595801 7.369669 7.436921 7.536876 6.524124 8.303455 8.566397 6.952488 5.229123 2.271766 2.944610 3.343096 2.735861 3.938133 1.099128 0.000000 2.970169 3.050494 4.463616 5.430532 5.352970 2.246604 6.765178 6.348976 7.203321 6.436612 7.576941 8.275460 7.081088 5.144461 2.315587 2.949389 2.804786 3.218455 3.985683 1.102792 1.759851 0.000000 2.990387 2.984658 4.334655 5.312877 5.277776 2.421096 6.619687 6.268723 7.029792 6.254770 7.439855 8.092020 6.885495 4.978773 2.317065 3.682012 3.988571 3.953529 4.557804 1.101389 1.762439 1.768279 0.000000 1.418559 2.472720 2.804985 2.404367 1.370514 2.142078 3.706760 2.143906 4.809340 4.937828 4.058184 5.795459 5.992270 4.168647 3.972054 4.896246 4.719771 5.899262 5.155145 4.397473 5.492525 4.289970 4.274891 0.000000 2.450458 3.739935 4.214973 3.701021 2.409160 2.629987 4.876399 2.653945 6.084692 6.323891 5.004207 7.014331 7.387950 5.578721 5.073500 5.995314 5.670814 6.940850 6.378105 5.131522 6.219242 4.818234 4.876053 1.410884 0.000000 3.289024 4.483770 4.732606 3.959567 2.569876 3.567051 4.938100 2.418422 6.233559 6.667317 4.860912 7.074122 7.750375 6.076392 5.903838 6.696213 6.301828 7.684275 6.984892 6.067773 7.157209 5.710794 5.866550 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Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.44D-14 1.00D-09 XBig12= 1.76D+02 5.36D+00. AX will form 56 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.44D-14 1.00D-09 XBig12= 1.63D+01 4.70D-01. 114 vectors produced by pass 2 Test12= 3.44D-14 1.00D-09 XBig12= 4.68D-01 1.18D-01. 114 vectors produced by pass 3 Test12= 3.44D-14 1.00D-09 XBig12= 5.59D-03 1.18D-02. 114 vectors produced by pass 4 Test12= 3.44D-14 1.00D-09 XBig12= 5.95D-05 8.15D-04. 114 vectors produced by pass 5 Test12= 3.44D-14 1.00D-09 XBig12= 5.01D-07 5.54D-05. 114 vectors produced by pass 6 Test12= 3.44D-14 1.00D-09 XBig12= 3.52D-09 3.64D-06. 61 vectors produced by pass 7 Test12= 3.44D-14 1.00D-09 XBig12= 2.32D-11 3.53D-07. 7 vectors produced by pass 8 Test12= 3.44D-14 1.00D-09 XBig12= 1.65D-13 2.96D-08. 3 vectors produced by pass 9 Test12= 3.44D-14 1.00D-09 XBig12= 1.11D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 869 with 117 vectors. Isotropic polarizability for W= 0.000000 296.23 Bohr**3. 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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|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 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|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 1.10438 0.88464 0.24013 0.22363 0.17785 0.74983 0.52771 0.51354 0.44591 0.47719 0.21315 0.22364 0.40821 -0.13532 0.13782 0.26199 -0.01499 0.00402 0.00783 0.00473 0.01414 0.02630 1.10470 0.88454 0.23810 0.23710 0.13689 0.77407 0.54045 0.55145 0.35960 0.51179 0.16577 0.20805 0.29913 0.13732 -0.02428 -0.14572 -0.09968 0.00373 0.01129 0.00733 0.02093 0.01492 1.10452 0.88478 0.21644 0.23704 0.17084 0.76192 0.50152 0.54317 0.44315 0.42539 0.08669 0.22971 0.35406 1.06329 0.33906 0.44782 0.18295 0.00543 0.01348 0.00963 0.03085 0.03704 1.10439 0.88480 0.23433 0.23449 0.16850 0.75811 0.53512 0.53440 0.44050 0.37892 0.19153 0.16353 0.35829 -1.15120 -0.10153 0.17154 -0.13566 0.00458 0.01361 0.00886 0.02204 0.02364 1.10429 0.88472 0.22795 0.23052 0.18987 0.74458 0.51778 0.51122 0.47264 0.43387 0.21604 0.20329 0.41807 -0.11286 0.11334 0.04657 0.06836 0.00405 0.00759 0.00704 0.01577 0.02028 0.27456 0.46927 0.07490 -0.02901 0.00572 0.01367 0.00591 1.10444 0.88464 0.24157 0.22995 0.16552 0.75838 0.53291 0.52256 0.42305 0.44841 0.17995 0.21700 0.36023 -0.34319 -0.01111 0.10718 0.05316 0.00385 0.01023 0.00597 0.01659 0.02333 0.27182 0.49585 0.07419 -0.02132 0.00773 0.01066 0.00710 1.10436 0.88468 0.23998 0.22954 0.17365 0.75105 0.53183 0.51931 0.44249 0.46353 0.17460 0.24386 0.38391 0.18538 0.04342 0.07543 0.00572 0.00405 0.00951 0.00467 0.01676 0.02132 1.10448 0.88467 0.23132 0.23313 0.16898 0.75947 0.52574 0.51104 0.42972 0.44346 0.23490 0.08608 0.35087 -0.19406 0.07776 -0.00014 0.02734 0.00473 0.00460 0.01662 0.03561 0.02652 0.27251 0.49745 0.04694 -0.03364 0.00764 0.01106 0.00571 0.27220 0.49693 0.03711 -0.04647 0.00630 0.01224 0.00611 0.27469 0.49932 0.04379 -0.05723 0.01415 0.00301 0.00538 1.09564 0.89550 0.26650 0.29703 0.20270 0.89097 0.60117 0.65104 0.47942 0.78542 0.31137 0.32272 0.42168 -0.12665 -0.08252 -0.14044 -0.06472 0.00370 0.00511 0.00630 0.01406 0.00665 1.13187 0.85533 0.16391 0.15848 0.16643 0.58652 0.37313 0.36318 0.38342 0.14417 0.09979 0.08556 0.16386 0.17565 -0.01466 -0.01538 0.04555 0.02364 0.02693 0.01176 0.01684 0.03153 1.10437 0.88491 0.21166 0.20540 0.21802 0.73413 0.49800 0.48430 0.51522 0.51801 0.36415 0.34550 0.39649 0.08276 0.01923 0.03569 -0.01781 0.01012 0.00793 0.00192 0.00177 0.01351 0.27072 0.49287 0.11703 -0.00851 0.00784 0.00513 0.01032 0.27101 0.49371 0.11818 0.00003 0.00753 0.00969 0.00617 0.27138 0.47815 0.10353 0.01473 0.00780 0.01003 0.00611 1.10438 0.88489 0.21068 0.22269 0.20175 0.73331 0.49658 0.52226 0.47692 0.52385 0.36938 0.41863 0.33100 0.04322 0.01848 -0.00109 -0.00887 0.00542 0.01406 0.00302 0.00498 0.00809 0.27116 0.48954 0.10261 -0.01797 0.00814 0.01007 0.00526 0.27075 0.49274 0.11317 -0.00419 0.00762 0.00638 0.00938 0.27118 0.48786 0.11913 0.01692 0.00790 0.00621 0.00914 1.10450 0.88470 0.20168 0.25165 0.17369 0.75833 0.48352 0.55427 0.44260 0.38017 0.05514 0.15199 0.35311 -0.46656 -0.08053 -0.02807 0.00842 0.00576 0.01634 0.01537 0.03316 0.02857 1.09519 0.89602 0.24098 0.27724 0.29247 0.83045 0.56668 0.62703 0.65367 0.67670 0.30419 0.46335 0.52503 -0.23738 -0.08788 -0.08958 -0.01859 0.00318 0.00735 0.00360 0.00629 0.00792 0.27266 0.40425 -0.00254 -0.01740 0.00942 0.01713 0.01570 1.10451 0.88480 0.22781 0.18853 0.20854 0.76200 0.52310 0.46557 0.49307 0.37025 0.13164 0.24671 0.15990 0.61958 -0.18035 0.00717 -0.16166 0.02330 0.02583 0.01290 0.01710 0.02029 1.10433 0.88476 0.23060 0.19982 0.21379 0.74748 0.51940 0.48066 0.49741 0.46316 0.18007 0.34566 0.29829 0.32469 -0.00895 0.05341 0.12869 0.01018 0.01320 0.00765 0.01225 0.01131 1.10433 0.88473 0.23267 0.20044 0.21145 0.74800 0.52384 0.48128 0.49297 0.45473 0.28283 0.30839 0.24684 -0.54043 0.12067 -0.08805 -0.17988 0.01333 0.01200 0.00925 0.01216 0.00795 1.10442 0.88471 0.22818 0.19293 0.21595 0.75600 0.51669 0.46644 0.50021 0.44321 0.26298 0.29076 0.23146 0.16937 0.08868 -0.02898 0.00221 0.01497 0.01402 0.00953 0.01395 0.00805 0.27206 0.49650 0.04973 -0.03200 0.00540 0.00791 0.01170 1.10443 0.88471 0.23586 0.19011 0.21046 0.75678 0.52868 0.46110 0.49156 0.44741 0.17308 0.31380 0.29777 -0.02833 -0.05956 0.05219 0.10348 0.01012 0.01624 0.00723 0.01293 0.01399 0.27139 0.47398 0.01832 -0.03558 0.01516 0.00552 0.00540 1.10435 0.88478 0.23110 0.19655 0.21506 0.74833 0.52105 0.47495 0.50016 0.44821 0.20082 0.33283 0.25563 0.09312 0.00663 0.01910 0.01001 0.01083 0.01664 0.00791 0.00937 0.01284 0.27301 0.49714 0.03560 -0.03534 0.01356 0.00534 0.00557 0.27280 0.49522 0.03008 -0.04946 0.00548 0.00756 0.01132 0.27276 0.49658 0.04169 -0.02641 0.00825 0.00876 0.00784 0.26017 0.53454 0.36500 -0.05103 0.00387 0.00197 0.00508 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 C C C C C H C H C C H H H N B C H H H C H H H C N H C C C C H C H C H H H H -0.496332 0.062552 -2.088797 1.157214 -0.324981 0.184985 0.065381 0.153966 -0.509054 0.037161 0.192329 0.215581 0.216886 0.157354 0.022520 -0.635285 0.104605 0.093678 0.108266 -0.583613 0.131187 0.104146 0.081657 0.672205 -0.043907 0.300782 -0.150580 -0.717857 0.460480 -0.385783 0.188707 -0.224041 0.245808 -0.300266 0.205116 0.226998 0.190523 -0.119592 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 10 14 15 16 20 24 25 27 28 29 30 32 34 C C C C C C C C N B C C C N C C C C C C -0.311347 0.062552 -2.088797 1.157214 -0.171015 0.257711 -0.293474 0.254047 0.157354 -0.097072 -0.328736 -0.266623 0.672205 0.256875 -0.150580 -0.529149 0.706289 -0.180667 0.002957 -0.109743 -1.00000 384.135 56.139 305.142 8.890 29.427 199.409 326.945 31.608 277.416 -8.096 26.069 207.626 -36.8319 -4.4957 -0.0005 -0.0005 -0.0004 11.2408 34.9139 49.0218 58.6252 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1199 48.1103 57.3733 66.8913 109.5337 137.8756 150.3533 191.7023 197.7751 242.7653 262.4479 276.7909 289.5609 298.4683 316.8345 336.3419 350.6160 386.5194 430.1566 446.4868 461.1189 488.0319 519.4243 538.5523 552.1049 565.4734 598.4774 634.1305 644.2996 660.9126 698.5546 715.5378 744.6396 759.4477 768.5145 782.8877 796.8278 805.2934 816.4873 843.7145 848.9258 859.9780 869.5682 904.3303 909.4671 934.6473 959.7888 968.4721 974.6332 991.4495 999.4641 1001.6831 1010.2052 1014.6894 1027.9263 1060.2637 1068.1166 1115.2627 1117.8092 1125.7591 1152.3437 1179.4099 1190.4680 1209.5301 1241.5446 1263.2997 1280.5308 1289.9822 1294.3586 1299.3119 1337.5836 1359.5784 1373.2015 1396.6227 1412.2701 1435.6160 1471.0773 1472.2778 1479.7906 1488.0460 1503.7827 1508.6586 1520.7428 1539.2462 1569.7446 1622.1856 1652.8895 1667.4625 1673.3331 1682.0659 2277.0076 2960.7411 2971.6217 3014.7056 3025.4035 3032.6242 3072.0795 3144.0004 3164.1360 3167.0070 3172.0074 3184.8925 3192.2326 3196.9633 3200.1930 3209.4871 3223.1991 3657.7806 4.8625 3.9901 3.7811 4.1493 3.1066 4.5554 4.4078 3.6025 3.9269 1.7019 1.8410 2.7094 3.2009 1.6497 2.2604 2.2125 2.4226 1.4756 2.9781 3.8095 4.0234 3.6564 2.9093 3.9678 5.5197 4.9131 3.5453 6.3220 6.0921 3.7354 3.1569 1.9147 1.6950 1.3895 1.8924 1.8149 1.4380 2.0140 3.6341 1.9980 1.5716 3.0397 2.7829 1.9084 1.5320 1.7406 2.0682 1.3670 2.3343 1.3397 1.3530 1.9418 1.4197 4.0161 3.2470 2.1106 2.2566 1.5802 1.5489 2.0345 1.3792 1.1121 1.6518 1.1209 2.5509 2.4448 1.8683 1.5354 1.2715 1.5848 3.0525 1.9024 2.6759 4.2044 2.1301 3.2434 1.7782 1.1167 1.0742 1.0784 2.3287 1.0935 2.8966 2.4087 2.6495 6.4263 5.5621 5.4050 6.0187 6.1410 1.0838 1.0376 1.0404 1.0973 1.0956 1.0975 1.0953 1.0884 1.0912 1.0891 1.0866 1.0880 1.0935 1.0886 1.0972 1.0971 1.0942 1.0759 0.0017 0.0054 0.0073 0.0109 0.0220 0.0510 0.0587 0.0780 0.0905 0.0591 0.0747 0.1223 0.1581 0.0866 0.1337 0.1475 0.1755 0.1299 0.3247 0.4474 0.5040 0.5131 0.4625 0.6780 0.9913 0.9256 0.7482 1.4978 1.4900 0.9613 0.9076 0.5776 0.5538 0.4722 0.6585 0.6554 0.5379 0.7695 1.4274 0.8380 0.6673 1.3245 1.2398 0.9195 0.7466 0.8959 1.1225 0.7554 1.3064 0.7759 0.7963 1.1480 0.8536 2.4362 2.0214 1.3979 1.5169 1.1581 1.1403 1.5191 1.0790 0.9115 1.3793 0.9662 2.3167 2.2989 1.8050 1.5054 1.2551 1.5764 3.2177 2.0718 2.9730 4.8318 2.5031 3.9384 2.2672 1.4261 1.3859 1.4069 3.1027 1.4663 3.9468 3.3623 3.8466 9.9635 8.9531 8.8544 9.9293 10.2371 3.3107 5.3587 5.4131 5.8760 5.9085 5.9472 6.0906 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