Gaussian 16 GINC-IRENE3533 ZOUBRITL TMP_Me-TS1 restart init DZ ES64L-G16RevC.01 23-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=10,ModRedundant) Pop=(Regular,Orbitals=20) 228.99959999999987 0 1 AuxInfo=1/0/N:26,30,34,38,42,46,2,4,19,3,7,17,18,5,13,15,16,10,14;11;12/E:(1,2,3,4)(5,6)(12,13)(16,17);;/CRV:7.3,8.3,10.3,11.3,14.3,15.3;;/rA:49nHC3C3C3C3HC3HHBH0H0C3NCCCCCHHHHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;;s5s7;s13;s14;s14;s15;s16;s17s18;s17;s17;s18;s18;s19;s19;s15;s26;s26;s26;s15;s30;s30;s30;s16;s34;s34;s34;s16;s38;s38;s38;s10;s42;s42;s42;s10;s46;s46;s46;/rC:.3387,.6738,-.1006;1.3999,.4551,-.0363;2.334,1.4773,-.1639;1.8358,-.8489,.1744;3.7093,1.2299,-.0862;1.9856,2.4938,-.3285;3.1975,-1.1214,.2556;1.119,-1.6577,.2762;3.5271,-2.1397,.4196;4.6877,2.4753,-.2456;6.156,1.9902,-.1342;6.0797,1.0981,.0006;4.1335,-.0919,.1268;5.5618,-.3231,.2028;6.101,-.602,1.583;6.1745,-.9956,-.9996;7.6284,-.4132,1.5334;7.6982,-.7869,-.9238;8.2997,-1.1996,.414;8.0399,-.692,2.5091;7.8439,.6539,1.393;8.161,-1.3389,-1.7484;7.9139,.2757,-1.0948;9.3761,-1.0016,.4145;8.1843,-2.2779,.5746;5.7557,-1.9886,2.1543;6.1905,-2.8118,1.5875;6.1463,-2.0519,3.1748;4.6758,-2.1375,2.2117;5.5221,.4453,2.5482;6.0215,.3447,3.516;5.6789,1.4661,2.1927;4.4503,.3019,2.7048;5.8504,-2.4924,-1.15;6.3008,-2.8547,-2.0794;6.242,-3.1046,-.3378;4.7744,-2.661,-1.2252;5.659,-.2884,-2.2637;5.8059,.7931,-2.2209;6.2101,-.6693,-3.1282;4.5962,-.4799,-2.4297;4.7365,3.5612,.9957;5.7538,3.733,1.2795;4.2935,4.4829,.6809;4.1939,3.1719,1.8317;4.8102,3.153,-1.745;4.3459,4.117,-1.7398;5.8426,3.2559,-2.0067;4.3216,2.5257,-2.461; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=TMP_Me-TS1_restart.log NProcShared=64 Mem=60GB Chk=TMP_Me-TS1_restart_init_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 TMP_Me-TS1 restart init DZ Add virtual bond connecting atoms H12 and H11 Dist= 1.71D+00. Add virtual bond connecting atoms B10 and H11 Dist= 2.93D+00. Add virtual bond connecting atoms N14 and H12 Dist= 2.88D+00. The following ModRedundant input section has been read: B 10 11 F B 11 12 F B 12 14 F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 26 26 26 30 30 30 34 34 34 38 38 38 42 42 42 46 46 46 2 3 4 5 6 7 8 10 13 9 13 11 42 46 12 14 14 15 16 17 26 30 18 34 38 19 20 21 19 22 23 24 25 27 28 29 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 1.0855 1.3906 1.391 1.3995 1.0871 1.391 1.0855 1.5918 1.4044 1.0829 1.3973 1.5503 1.65 1.65 0.9054 1.526 1.4489 1.5078 1.5078 1.5398 1.539 1.5374 1.5398 1.5389 1.5374 1.5238 1.095 1.0977 1.5238 1.095 1.0977 1.0945 1.0963 1.0899 1.0944 1.0917 1.0937 1.0923 1.0926 1.0944 1.0899 1.0916 1.0923 1.0937 1.0926 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|Frozen|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 42 10 11 5 5 7 12 12 12 13 13 15 14 14 14 17 17 26 14 14 14 18 18 34 15 15 15 19 19 20 16 16 16 19 19 22 17 17 17 18 18 24 15 15 15 27 27 28 15 15 15 31 31 32 16 16 16 35 35 36 16 16 16 39 39 40 10 10 10 43 43 44 10 10 10 47 47 48 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 46 46 46 46 46 46 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 42 46 42 46 46 12 14 7 14 14 13 15 16 15 16 16 17 26 30 26 30 30 18 34 38 34 38 38 19 20 21 20 21 21 19 22 23 22 23 23 18 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 47 48 49 48 49 49 120.2122 120.2811 119.5068 121.6695 119.0777 119.2528 119.949 120.3812 119.6698 117.3944 118.1425 124.4631 119.4098 120.4013 120.1888 109.2737 117.2403 117.2613 97.1135 97.0957 114.2775 103.8462 164.9803 120.3309 117.1215 122.5476 100.3146 99.9164 99.8936 115.4718 115.46 120.1413 107.6134 115.2334 108.2973 110.1809 108.0721 107.2301 107.6009 115.2282 108.3175 110.1827 108.0537 107.2435 113.4109 108.2305 108.5419 110.9588 108.7405 106.7194 113.4 108.2349 108.541 110.9649 108.7432 106.7183 109.3476 109.8501 110.7086 109.8558 110.6971 106.3431 113.4464 108.5516 111.3651 107.3941 108.6013 107.2253 108.7173 112.231 111.7129 107.9612 107.9999 108.0675 108.5594 113.4373 111.374 107.402 107.2202 108.5911 112.2177 108.7088 111.7386 107.945 108.0796 107.9992 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 42 46 5 5 5 11 11 11 46 46 46 5 5 5 11 11 11 42 42 42 10 11 11 11 5 5 5 7 7 7 12 12 12 13 13 13 16 16 16 12 12 12 13 13 13 15 15 15 14 14 14 26 26 26 30 30 30 14 14 14 17 17 17 30 30 30 14 14 14 17 17 17 26 26 26 14 14 14 34 34 34 38 38 38 14 14 14 18 18 18 38 38 38 14 14 14 18 18 18 34 34 34 15 15 15 20 20 20 21 21 21 16 16 16 22 22 22 23 23 23 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 42 42 42 42 42 42 42 42 42 46 46 46 46 46 46 46 46 46 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 18 18 18 18 18 18 18 18 18 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 42 46 11 42 46 7 14 7 14 5 14 5 14 12 12 12 43 44 45 43 44 45 43 44 45 47 48 49 47 48 49 47 48 49 14 13 15 16 12 15 16 12 15 16 17 26 30 17 26 30 17 26 30 18 34 38 18 34 38 18 34 38 19 20 21 19 20 21 19 20 21 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 19 22 23 19 22 23 19 22 23 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 18 24 25 18 24 25 18 24 25 17 24 25 17 24 25 17 24 25 -179.9945 -0.0147 0.0148 179.9945 179.9946 0.002 -0.0147 179.9927 -179.9732 -0.0081 0.047 -179.9878 -179.9865 0.0083 0.0062 -179.9991 -179.8085 71.0699 -70.6976 0.2288 -108.8928 109.3397 0.0014 179.9637 179.9639 -0.0738 -0.0016 -179.9618 179.9931 0.0329 -0.2517 121.9094 -122.4275 129.2934 -110.7066 9.2934 13.2926 133.2927 -106.7073 -87.8266 32.1734 152.1734 109.8763 -130.1237 -10.1237 -134.1261 -14.126 105.8739 -32.9956 87.0044 -152.9956 0.3641 -0.1905 -118.5874 118.187 -0.042 106.253 -106.3067 179.9194 -73.7857 73.6547 -57.3009 179.3489 59.3006 -163.8369 72.8128 -47.2354 50.3494 -73.0009 166.9509 57.2872 -179.3736 -59.2966 163.8069 -72.8538 47.2231 -50.3756 72.9637 -166.9594 -51.9051 -175.4775 69.0583 74.4807 -49.0917 -164.5559 -168.6539 67.7738 -47.6904 64.0384 -176.6699 -58.8501 -57.9407 61.3509 179.1707 -175.3291 -56.0375 61.7823 -171.5909 -52.2357 69.324 -55.2861 64.0691 -174.3712 63.4736 -177.1712 -55.6115 51.9611 175.5372 -68.9981 -74.4107 49.1654 164.6301 168.7175 -67.7065 47.7583 176.9685 -63.7303 59.1448 -61.0714 58.2298 -178.8951 56.3037 175.6049 -61.52 52.3282 171.6493 -69.2563 -63.9627 55.3584 174.4529 177.278 -63.4008 55.6936 57.7725 178.4019 -64.4492 179.8387 -59.5318 57.6171 -63.0791 57.5503 174.6993 -57.8025 -178.4285 64.426 -179.8713 59.5027 -57.6428 63.0427 -57.5833 -174.7288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 13 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00218 0.00230 0.00267 0.00279 0.00283 0.00313 0.00464 0.00656 0.00878 0.01057 0.01285 0.01941 0.02119 0.02149 0.02156 0.02185 0.02202 0.02208 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2.06429 2.07122 2.07749 2.06774 2.07746 2.07120 2.06779 2.09743 2.09879 2.08697 2.13607 2.07424 2.07288 2.08631 2.10547 2.09140 2.04652 2.04295 2.19371 2.08013 2.10517 2.09788 1.87871 2.01794 2.01763 1.75114 1.75053 1.99827 1.67373 3.13338 2.10890 2.04455 2.12974 1.64230 1.81545 1.81538 2.01072 2.01056 2.08059 1.88607 2.01278 1.89171 1.92144 1.87809 1.86936 1.88584 2.01279 1.89212 1.92201 1.87768 1.86897 1.98008 1.88733 1.89296 1.94058 1.89509 1.86378 1.98036 1.88743 1.89275 1.94062 1.89496 1.86365 1.89552 1.91996 1.93505 1.92004 1.93501 1.85832 1.98358 1.89134 1.94361 1.87306 1.89613 1.87159 1.89913 1.94316 1.95404 1.88436 1.88833 1.89280 1.89125 1.98435 1.94343 1.87335 1.87130 1.89560 1.94334 1.89881 1.95419 1.88437 1.89288 1.88823 1.96701 1.87468 2.00766 1.85849 1.89118 1.85568 1.87483 1.96717 2.00743 1.85856 1.85557 1.89116 -3.14124 -0.00019 0.00054 3.14159 3.14152 0.00005 -0.00027 3.14146 3.14040 -0.00052 -0.00064 -3.14156 3.14156 -0.00001 -0.00016 3.14146 -3.14096 1.20183 -1.20146 -0.00010 -1.94050 1.93939 0.00024 3.14133 -3.14062 0.00047 0.00002 -3.14105 -3.14155 0.00057 -0.00018 2.11653 -2.11624 2.97064 -1.27103 0.79077 0.95637 2.99788 -1.22350 -0.90108 1.14043 -3.08095 1.27068 -2.97072 -0.79093 -2.99874 -0.95696 1.22283 -1.14091 0.90087 3.08066 0.00518 -0.00482 -2.05131 2.04148 -0.00042 1.87728 -1.87800 3.14067 -1.26482 1.26308 -1.14579 2.97938 0.88473 -2.91681 1.20836 -0.88629 0.86455 -1.29348 2.89506 1.14596 -2.97862 -0.88416 2.91689 -1.20769 0.88677 -0.86441 1.29420 -2.89453 -0.91780 -3.07891 1.18930 1.29443 -0.86668 -2.88166 -2.95715 1.16492 -0.85006 1.07298 -3.12983 -1.07534 -1.06628 1.01409 3.06858 -3.10334 -1.02297 1.03152 -3.08378 -1.00903 1.11308 -1.04811 1.02663 -3.13444 1.01734 3.09209 -1.06899 0.91782 3.07926 -1.18915 -1.29466 0.86678 2.88156 2.95731 -1.16443 0.85035 3.13819 -1.06383 1.08422 -1.00558 1.07559 -3.05955 1.03108 3.11224 -1.02289 1.00989 3.08455 -1.11255 -1.02550 1.04916 3.13524 -3.09121 -1.01654 1.06954 1.02368 3.12595 -1.10642 -3.12772 -1.02544 1.02537 -1.08222 1.02006 3.07087 -1.02381 -3.12604 1.10631 3.12721 1.02498 -1.02585 1.08190 -1.02032 -3.07116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.001521 0.000318 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.567605e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 26 26 26 30 30 30 34 34 34 38 38 38 42 42 42 46 46 46 2 3 4 5 6 7 8 10 13 9 13 11 42 46 12 14 14 15 16 17 26 30 18 34 38 19 20 21 19 22 23 24 25 27 28 29 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 1.086 1.39 1.3912 1.4023 1.0879 1.3902 1.0855 1.6068 1.4077 1.0828 1.3984 1.5503 1.6098 1.6098 0.9054 1.526 1.454 1.5132 1.5131 1.5393 1.5394 1.5347 1.5394 1.5395 1.5348 1.5221 1.095 1.0978 1.5221 1.0949 1.0978 1.0945 1.0963 1.0896 1.0943 1.0913 1.0937 1.0912 1.0924 1.0943 1.0896 1.0913 1.0912 1.0937 1.0924 1.096 1.0994 1.0942 1.0994 1.096 1.0942 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0103|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0076|-DE/DX = -0.0014|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 42 10 11 5 5 7 12 12 12 13 13 15 14 14 14 17 17 26 14 14 14 18 18 34 15 15 15 19 19 20 16 16 16 19 19 22 17 17 17 18 18 24 15 15 15 27 27 28 15 15 15 31 31 32 16 16 16 35 35 36 16 16 16 39 39 40 10 10 10 43 43 44 10 10 10 47 47 48 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 46 46 46 46 46 46 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 42 46 42 46 46 12 14 7 14 14 13 15 16 15 16 16 17 26 30 26 30 30 18 34 38 34 38 38 19 20 21 20 21 21 19 22 23 22 23 23 18 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 47 48 49 48 49 49 120.1752 120.2508 119.574 122.3879 118.8464 118.7657 119.5372 120.6342 119.8286 117.2534 117.0519 125.6947 119.1818 120.6173 120.2009 107.6337 115.6176 115.5959 100.3312 100.3005 114.5069 95.9225 179.4994 120.8317 117.1458 122.0225 94.1039 104.0095 104.0131 115.2049 115.1959 119.212 108.0649 115.323 108.3885 110.0889 107.6052 107.1072 108.0532 115.3238 108.4104 110.1213 107.5841 107.0831 113.4514 108.1353 108.458 111.1868 108.5804 106.7867 113.4679 108.1414 108.4462 111.1897 108.5723 106.7795 108.6064 110.0038 110.871 110.0089 110.87 106.4729 113.6522 108.3649 111.3608 107.3181 108.6402 107.2337 108.8128 111.3356 111.9589 107.9656 108.1923 108.449 108.3592 113.6951 111.3517 107.334 107.2168 108.6109 111.3433 108.7966 111.9674 107.966 108.4539 108.1865 112.7071 107.412 115.0225 106.4845 108.3576 106.3229 107.4154 112.7179 115.0118 106.4906 106.315 108.3561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.001|-DE/DX = 0.0002|-DE/DX = -0.0012|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0019|-DE/DX = 0.001|-DE/DX = 0.0003|-DE/DX = -0.0015|-DE/DX = 0.0012|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 42 46 5 5 5 11 11 11 46 46 46 5 5 5 11 11 11 42 42 42 10 11 11 11 5 5 5 7 7 7 12 12 12 13 13 13 16 16 16 12 12 12 13 13 13 15 15 15 14 14 14 26 26 26 30 30 30 14 14 14 17 17 17 30 30 30 14 14 14 17 17 17 26 26 26 14 14 14 34 34 34 38 38 38 14 14 14 18 18 18 38 38 38 14 14 14 18 18 18 34 34 34 15 15 15 20 20 20 21 21 21 16 16 16 22 22 22 23 23 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 42 42 42 42 42 42 42 42 42 46 46 46 46 46 46 46 46 46 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 18 18 18 18 18 18 18 18 18 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 42 46 11 42 46 7 14 7 14 5 14 5 14 12 12 12 43 44 45 43 44 45 43 44 45 47 48 49 47 48 49 47 48 49 14 13 15 16 12 15 16 12 15 16 17 26 30 17 26 30 17 26 30 18 34 38 18 34 38 18 34 38 19 20 21 19 20 21 19 20 21 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 19 22 23 19 22 23 19 22 23 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 18 24 25 18 24 25 18 24 25 17 24 25 17 24 25 17 24 -179.9788 -0.0119 0.0304 179.9973 179.9964 0.003 -0.0128 179.9938 179.9303 -0.0336 -0.0367 -180.0005 179.9978 0.0004 -0.0087 179.9938 -179.9644 68.8672 -68.8451 -0.004 -111.1725 111.1153 0.0203 179.9885 -179.9401 0.0281 -0.0045 -179.9711 -180.0019 0.0315 -0.0126 121.2594 -121.2454 170.182 -72.843 45.2852 54.7842 171.7592 -70.1126 -51.6464 65.3286 -176.5433 72.7675 -170.2418 -45.3465 -171.8629 -54.8722 70.023 -65.4133 51.5774 176.4726 0.3024 -0.279 -117.5334 116.9667 -0.0261 107.5526 -107.6069 179.9417 -72.4796 72.3609 -65.6521 170.7036 50.6874 -167.128 69.2278 -50.7885 49.5267 -74.1175 165.8662 65.6601 -170.6617 -50.6597 167.1348 -69.1871 50.8149 -49.5168 74.1614 -165.8367 -52.583 -176.406 68.1446 74.1676 -49.6554 -165.1048 -169.4308 66.7462 -48.7031 61.4668 -179.3364 -61.6241 -61.1039 58.0929 175.8052 -177.8169 -58.6201 59.0922 -176.6436 -57.7688 63.8193 -60.0074 58.8675 -179.5445 58.3325 177.2074 -61.2045 52.5796 176.4221 -68.1401 -74.1858 49.6566 165.0944 169.4359 -66.7217 48.7162 179.7926 -60.9676 62.1097 -57.6259 61.614 -175.3088 59.0655 178.3053 -58.6174 57.8247 176.6944 -63.7811 -58.798 60.0717 179.5962 -177.1522 -58.2825 61.242 58.6523 179.1016 -63.3976 -179.2049 -58.7556 58.7452 -62.0063 58.443 175.9439 -58.6572 -179.1034 63.3932 179.1779 58.7317 -58.7717 61.9913 -58.4548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 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 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 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 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 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 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.99959999999987 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50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|43 H 1S|2S|3PX|3PY|3PZ|44 H 1S|2S|3PX|3PY|3PZ|45 H 1S|2S|3PX|3PY|3PZ|46 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|47 H 1S|2S|3PX|3PY|3PZ|48 H 1S|2S|3PX|3PY|3PZ|49 H 1S|2S|3PX|3PY|3PZ 0.53330 0.33029 0.00727 0.00209 0.00263 1.99656 0.67868 0.74462 0.75546 0.55936 0.49000 0.24479 0.18179 0.42504 0.00293 0.00263 0.00640 0.01294 0.01044 1.99655 0.67664 0.75475 0.73727 0.56465 0.51936 0.20001 0.27062 0.43756 0.00271 0.00571 0.00284 0.01199 0.01264 1.99651 0.67642 0.74857 0.74643 0.57017 0.50304 0.21968 0.22835 0.43720 0.00289 0.00485 0.00410 0.01017 0.01304 1.99692 0.67945 0.76489 0.76207 0.51982 0.51735 0.14529 0.14159 0.36827 0.00273 0.00509 0.00542 0.01087 0.00797 0.53372 0.34057 0.00240 0.00689 0.00276 1.99662 0.67798 0.76037 0.73705 0.56954 0.48652 0.18416 0.23544 0.42792 0.00273 0.00670 0.00296 0.01093 0.01128 0.53297 0.32909 0.00430 0.00503 0.00275 0.53180 0.33691 0.00259 0.00708 0.00302 1.99697 0.52244 0.31269 0.53832 0.59922 0.35378 0.12468 0.15432 0.16070 0.01604 0.00569 0.01454 0.00719 0.01499 0.52764 0.50563 0.00278 0.00511 0.00084 0.41390 0.41158 0.00161 0.02037 0.00104 1.99683 0.67161 0.65674 0.76721 0.61358 0.44065 0.08532 0.15452 0.41074 0.00404 0.00613 0.00654 0.01864 0.01922 1.99760 0.74536 0.78561 0.93914 0.75231 0.90696 0.41521 0.61526 0.38791 0.00961 0.00882 0.00673 0.00772 0.00434 1.99751 0.65334 0.69716 0.70290 0.60505 0.50692 0.22512 0.22675 0.17463 0.01400 0.01056 0.01427 0.01271 0.00813 1.99751 0.65334 0.69199 0.68288 0.63024 0.50689 0.22310 0.21346 0.18990 0.01240 0.01052 0.01393 0.01412 0.00870 1.99696 0.65045 0.68352 0.70534 0.70854 0.57537 0.23710 0.31642 0.29385 0.00996 0.00633 0.00494 0.01072 0.00547 1.99696 0.65047 0.68346 0.71022 0.70373 0.57535 0.24015 0.33338 0.27380 0.00866 0.00718 0.00664 0.00999 0.00496 1.99690 0.64713 0.70836 0.70441 0.68941 0.57954 0.32309 0.30255 0.24470 0.01036 0.00579 0.00697 0.01223 0.00274 0.52948 0.34003 0.00270 0.00260 0.00598 0.52815 0.34151 0.00237 0.00662 0.00229 0.52951 0.34008 0.00287 0.00352 0.00489 0.52816 0.34152 0.00238 0.00663 0.00228 0.52992 0.33180 0.00674 0.00232 0.00215 0.52906 0.34822 0.00249 0.00669 0.00225 1.99658 0.65014 0.71487 0.69506 0.70461 0.59824 0.34683 0.27168 0.33669 0.00660 0.00394 0.00657 0.00967 0.00368 0.52788 0.34630 0.00288 0.00508 0.00395 0.52506 0.33962 0.00304 0.00224 0.00614 0.52454 0.33547 0.00710 0.00217 0.00248 1.99666 0.65071 0.71696 0.70213 0.69735 0.60238 0.34293 0.29920 0.30871 0.00736 0.00441 0.00551 0.01009 0.00317 0.52578 0.34049 0.00301 0.00236 0.00604 0.52404 0.33445 0.00261 0.00659 0.00269 0.52338 0.32814 0.00715 0.00215 0.00234 1.99658 0.65014 0.71515 0.68853 0.71083 0.59826 0.34749 0.26221 0.34561 0.00543 0.00410 0.00811 0.00893 0.00390 0.52506 0.33974 0.00324 0.00279 0.00539 0.52785 0.34631 0.00277 0.00378 0.00536 0.52454 0.33528 0.00704 0.00219 0.00252 1.99666 0.65070 0.71758 0.71163 0.68720 0.60244 0.34494 0.32419 0.28181 0.00712 0.00510 0.00577 0.00959 0.00296 0.52406 0.33440 0.00260 0.00711 0.00218 0.52576 0.34052 0.00319 0.00309 0.00513 0.52337 0.32805 0.00712 0.00223 0.00230 1.99666 0.64406 0.68128 0.70808 0.71592 0.62880 0.34718 0.36344 0.35668 0.00864 0.00036 0.00378 0.00173 0.00876 0.52299 0.36424 0.00461 0.00459 0.00270 0.51948 0.36572 0.00551 0.00382 0.00292 0.52376 0.36654 0.00242 0.00359 0.00612 1.99666 0.64407 0.68114 0.69458 0.72954 0.62878 0.34721 0.34997 0.37006 0.00570 0.00097 0.00622 0.00210 0.00828 0.51949 0.36575 0.00550 0.00355 0.00320 0.52301 0.36430 0.00459 0.00442 0.00289 0.52375 0.36653 0.00243 0.00459 0.00510 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 H C C C C H C H H B H H C N C C C C C H H H H H H C H H H C H H H C H H H C H H H C H H H C H H H 0.124428 -0.111622 -0.193308 -0.161416 0.072287 0.113659 -0.110190 0.125860 0.118612 0.178421 -0.042006 0.151488 0.148208 -0.582564 0.150955 0.151015 -0.204978 -0.204942 -0.234175 0.119203 0.119057 0.119136 0.119033 0.127083 0.111293 -0.345152 0.113910 0.123897 0.128249 -0.347566 0.122324 0.129616 0.136838 -0.345259 0.123776 0.113929 0.128431 -0.347679 0.129660 0.122314 0.136940 -0.465379 0.100874 0.102541 0.097571 -0.465272 0.102502 0.100797 0.097601 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 68 69 70 71 72 73 74 75 76 77 O O O O O V V V V V -0.368253 -0.356598 -0.317504 -0.304965 -0.302040 0.069712 0.075023 0.129616 0.157134 0.164991 1.125551 1.365620 1.176553 1.633984 1.213725 1.357958 1.361565 1.049776 0.980824 1.103871 7.399842961132D+02 1.7525 -3.8580 0.6339 4.2846 -95.3885 -125.1503 -120.5929 -20.2838 3.7927 0.1169 18.3220 -11.4397 -6.8823 -20.2838 3.7927 0.1169 -1612.5512 -81.0152 -36.1834 -641.3822 -123.7645 7.4845 -600.5344 -29.5969 -14.5982 3.6066 -19592.3257 -2519.4047 -1443.6075 -474.2808 -164.4377 -48.7612 73.5703 -250.3132 91.4140 -4099.0902 -3693.7518 -680.2232 51.8242 -99.4879 -36.1724 0 -745.282004 5.364E-9 0.001502 13.6219922,-8.5051603,-5.1168319,-15.0805252,2.8197697,0.0868875 C01 [X(C17H30B1N1)] 0.6894808 -1.5178731 0.2493769 0.000000868 0.000003260 0.000002543 0.000002570 -0.000013363 0.000002961 0.000010419 0.000006321 -0.000008075 -0.000008581 0.000011707 0.000000234 -0.000019272 0.000030227 0.000008984 -0.000002241 -0.000000110 0.000002469 -0.000004270 0.000001686 0.000010983 0.000000212 0.000001722 0.000001162 -0.000004778 0.000008088 -0.000000049 0.010347766 -0.003624616 0.000831121 -0.012175502 -0.004429324 0.000333364 0.001326266 0.005976127 -0.000878934 0.000014985 -0.000005392 -0.000002523 0.000534339 0.002005712 -0.000282590 0.000001266 -0.000003979 -0.000010690 0.000002232 -0.000007675 0.000001462 -0.000003152 0.000006172 -0.000009145 -0.000008329 0.000007837 0.000008682 -0.000000109 0.000001164 -0.000004601 0.000001720 -0.000001997 -0.000003963 0.000002297 0.000001804 -0.000000166 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-0.000001904 0.000001502 -0.000005193 0.000009832 0.000010467 228.99959999999987 AuxInfo=1/0/N:26,30,34,38,42,46,2,4,19,3,7,17,18,5,13,15,16,10,14;11;12/E:(1,2,3,4)(5,6)(12,13)(16,17);;/CRV:7.3,8.3,10.3,11.3,14.3,15.3;;/rA:49nHC3C3C3C3HC3HHBH0H0C3NCCCCCHHHHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;;s5s7;s13;s14;s14;s15;s16;s17s18;s17;s17;s18;s18;s19;s19;s15;s26;s26;s26;s15;s30;s30;s30;s16;s34;s34;s34;s16;s38;s38;s38;s10;s42;s42;s42;s10;s46;s46;s46;/rC:.3695,.6768,-.097;1.4319,.4608,-.0337;2.3621,1.4858,-.1617;1.871,-.8425,.1762;3.744,1.2596,-.0879;2.0057,2.5006,-.3256;3.2344,-1.1021,.2548;1.1596,-1.656,.2787;3.5697,-2.1186,.4184;4.7082,2.5342,-.2544;6.1712,2.0347,-.1377;5.9625,1.1629,-.011;4.1652,-.0667,.125;5.5977,-.3036,.2015;6.1263,-.6157,1.5846;6.199,-1.0079,-.9951;7.6617,-.5148,1.5429;7.7306,-.8862,-.9003;8.2937,-1.3474,.4365;8.0491,-.8032,2.5256;7.9368,.5369,1.3898;8.1693,-1.4499,-1.7301;8.0055,.1658,-1.0513;9.381,-1.2221,.4482;8.1021,-2.4154,.5935;5.7014,-1.9791,2.1597;6.0448,-2.8285,1.5698;6.1335,-2.0811,3.1599;4.6174,-2.0447,2.2674;5.6164,.461,2.5522;6.043,.2762,3.5421;5.9239,1.4584,2.234;4.5278,.4471,2.6419;5.7942,-2.4837,-1.1624;6.2865,-2.8768,-2.0573;6.0889,-3.1162,-.3255;4.7184,-2.5859,-1.3143;5.7531,-.2712,-2.2655;6.0522,.7779,-2.242;6.2317,-.7392,-3.1305;4.671,-.3192,-2.4072;4.6693,3.5986,.9526;5.4604,4.3534,.8767;3.7146,4.1393,.8838;4.7041,3.1625,1.9556;4.7447,3.1915,-1.7234;3.7916,3.7189,-1.8717;5.5359,3.9422,-1.8317;4.8321,2.4772,-2.5478; Gaussian 16 GINC-IRENE3533 ZOUBRITL TMP_Me-TS1 restart DZ ES64L-G16RevC.01 23-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,CalcFC,TS,NoEigenTest,NoFreeze) Pop=(Regular,Orbitals=20) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.99959999999987 AuxInfo=1/0/N:26,30,34,38,42,46,2,4,19,3,7,17,18,5,13,15,16,10,14;11;12/E:(1,2,3,4)(5,6)(12,13)(16,17);;/CRV:7.3,8.3,10.3,11.3,14.3,15.3;;/rA:49nHC3C3C3C3HC3HHBH0H0C3NCCCCCHHHHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;;s5s7;s13;s14;s14;s15;s16;s17s18;s17;s17;s18;s18;s19;s19;s15;s26;s26;s26;s15;s30;s30;s30;s16;s34;s34;s34;s16;s38;s38;s38;s10;s42;s42;s42;s10;s46;s46;s46;/rC:.3695,.6768,-.097;1.4319,.4608,-.0337;2.3621,1.4858,-.1617;1.871,-.8425,.1762;3.744,1.2596,-.0879;2.0057,2.5006,-.3256;3.2344,-1.1021,.2548;1.1596,-1.656,.2787;3.5697,-2.1186,.4184;4.7082,2.5342,-.2544;6.1712,2.0347,-.1377;5.9625,1.1629,-.011;4.1652,-.0667,.125;5.5977,-.3036,.2015;6.1263,-.6157,1.5846;6.199,-1.0079,-.9951;7.6617,-.5148,1.5429;7.7306,-.8862,-.9003;8.2937,-1.3474,.4365;8.0491,-.8032,2.5256;7.9368,.5369,1.3898;8.1693,-1.4499,-1.7301;8.0055,.1658,-1.0513;9.381,-1.2221,.4482;8.1021,-2.4154,.5935;5.7014,-1.9791,2.1597;6.0448,-2.8285,1.5698;6.1335,-2.0811,3.1599;4.6174,-2.0447,2.2674;5.6164,.461,2.5522;6.043,.2762,3.5421;5.9239,1.4584,2.234;4.5278,.4471,2.6419;5.7942,-2.4837,-1.1624;6.2865,-2.8768,-2.0573;6.0889,-3.1162,-.3255;4.7184,-2.5859,-1.3143;5.7531,-.2712,-2.2655;6.0522,.7779,-2.242;6.2317,-.7392,-3.1305;4.671,-.3192,-2.4072;4.6693,3.5986,.9526;5.4604,4.3534,.8767;3.7146,4.1393,.8838;4.7041,3.1625,1.9556;4.7447,3.1915,-1.7234;3.7916,3.7189,-1.8717;5.5359,3.9422,-1.8317;4.8321,2.4772,-2.5478; NProcShared=64 Mem=60GB OldChk=TMP_Me-TS1_restart_init_DZ.chk Chk=TMP_Me-TS1_restart_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=4,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=2,72=13,74=-58,116=-2,140=1/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/28=1,96=20/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,8=6,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 TMP_Me-TS1 restart DZ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "TMP_Me-TS1_restart_DZ.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 26 26 26 30 30 30 34 34 34 38 38 38 42 42 42 46 46 46 2 3 4 5 6 7 8 10 13 9 13 11 42 46 12 14 14 15 16 17 26 30 18 34 38 19 20 21 19 22 23 24 25 27 28 29 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 1.086 1.39 1.3912 1.4023 1.0879 1.3902 1.0855 1.6068 1.4077 1.0828 1.3984 1.5503 1.6098 1.6098 0.9054 1.526 1.454 1.5132 1.5131 1.5393 1.5394 1.5347 1.5394 1.5395 1.5348 1.5221 1.095 1.0978 1.5221 1.0949 1.0978 1.0945 1.0963 1.0896 1.0943 1.0913 1.0937 1.0912 1.0924 1.0943 1.0896 1.0913 1.0912 1.0937 1.0924 1.096 1.0994 1.0942 1.0994 1.096 1.0942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 42 10 11 5 5 7 12 12 12 13 13 15 14 14 14 17 17 26 14 14 14 18 18 34 15 15 15 19 19 20 16 16 16 19 19 22 17 17 17 18 18 24 15 15 15 27 27 28 15 15 15 31 31 32 16 16 16 35 35 36 16 16 16 39 39 40 10 10 10 43 43 44 10 10 10 47 47 48 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 46 46 46 46 46 46 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 42 46 42 46 46 12 14 7 14 14 13 15 16 15 16 16 17 26 30 26 30 30 18 34 38 34 38 38 19 20 21 20 21 21 19 22 23 22 23 23 18 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 47 48 49 48 49 49 120.1752 120.2508 119.574 122.3879 118.8464 118.7657 119.5372 120.6342 119.8286 117.2534 117.0519 125.6947 119.1818 120.6173 120.2009 107.6337 115.6176 115.5959 100.3312 100.3005 114.5069 95.9225 179.4994 120.8317 117.1458 122.0225 94.1039 104.0095 104.0131 115.2049 115.1959 119.212 108.0649 115.323 108.3885 110.0889 107.6052 107.1072 108.0532 115.3238 108.4104 110.1213 107.5841 107.0831 113.4514 108.1353 108.458 111.1868 108.5804 106.7867 113.4679 108.1414 108.4462 111.1897 108.5723 106.7795 108.6064 110.0038 110.871 110.0089 110.87 106.4729 113.6522 108.3649 111.3608 107.3181 108.6402 107.2337 108.8128 111.3356 111.9589 107.9656 108.1923 108.449 108.3592 113.6951 111.3517 107.334 107.2168 108.6109 111.3433 108.7966 111.9674 107.966 108.4539 108.1865 112.7071 107.412 115.0225 106.4845 108.3576 106.3229 107.4154 112.7179 115.0118 106.4906 106.315 108.3561 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 42 46 5 5 5 11 11 11 46 46 46 5 5 5 11 11 11 42 42 42 10 11 11 11 5 5 5 7 7 7 12 12 12 13 13 13 16 16 16 12 12 12 13 13 13 15 15 15 14 14 14 26 26 26 30 30 30 14 14 14 17 17 17 30 30 30 14 14 14 17 17 17 26 26 26 14 14 14 34 34 34 38 38 38 14 14 14 18 18 18 38 38 38 14 14 14 18 18 18 34 34 34 15 15 15 20 20 20 21 21 21 16 16 16 22 22 22 23 23 23 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 42 42 42 42 42 42 42 42 42 46 46 46 46 46 46 46 46 46 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 18 18 18 18 18 18 18 18 18 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 42 46 11 42 46 7 14 7 14 5 14 5 14 12 12 12 43 44 45 43 44 45 43 44 45 47 48 49 47 48 49 47 48 49 14 13 15 16 12 15 16 12 15 16 17 26 30 17 26 30 17 26 30 18 34 38 18 34 38 18 34 38 19 20 21 19 20 21 19 20 21 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 19 22 23 19 22 23 19 22 23 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 18 24 25 18 24 25 18 24 25 17 24 25 17 24 25 17 24 25 -179.9788 -0.0119 0.0304 179.9973 179.9964 0.003 -0.0128 179.9938 179.9303 -0.0336 -0.0367 179.9995 179.9978 0.0004 -0.0087 179.9938 -179.9644 68.8672 -68.8451 -0.004 -111.1725 111.1153 0.0203 179.9885 -179.9401 0.0281 -0.0045 -179.9711 179.9981 0.0315 -0.0126 121.2594 -121.2454 170.182 -72.843 45.2852 54.7842 171.7592 -70.1126 -51.6464 65.3286 -176.5433 72.7675 -170.2418 -45.3465 -171.8629 -54.8722 70.023 -65.4133 51.5774 176.4726 0.3024 -0.279 -117.5334 116.9667 -0.0261 107.5526 -107.6069 179.9417 -72.4796 72.3609 -65.6521 170.7036 50.6874 -167.128 69.2278 -50.7885 49.5267 -74.1175 165.8662 65.6601 -170.6617 -50.6597 167.1348 -69.1871 50.8149 -49.5168 74.1614 -165.8367 -52.583 -176.406 68.1446 74.1676 -49.6554 -165.1048 -169.4308 66.7462 -48.7031 61.4668 -179.3364 -61.6241 -61.1039 58.0929 175.8052 -177.8169 -58.6201 59.0922 -176.6436 -57.7688 63.8193 -60.0074 58.8675 -179.5445 58.3325 177.2074 -61.2045 52.5796 176.4221 -68.1401 -74.1858 49.6566 165.0944 169.4359 -66.7217 48.7162 179.7926 -60.9676 62.1097 -57.6259 61.614 -175.3088 59.0655 178.3053 -58.6174 57.8247 176.6944 -63.7811 -58.798 60.0717 179.5962 -177.1522 -58.2825 61.242 58.6523 179.1016 -63.3976 -179.2049 -58.7556 58.7452 -62.0063 58.443 175.9439 -58.6572 -179.1034 63.3932 179.1779 58.7317 -58.7717 61.9913 -58.4548 -175.9582 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point Step number 120 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00102 0.00000 0.00092 0.00127 0.00141 0.00197 0.00387 0.00449 0.00542 0.00665 0.00789 0.00991 0.01306 0.01519 0.01768 0.01872 0.01931 0.02192 0.02228 0.02260 0.02436 0.02556 0.02705 0.02718 0.02892 0.03385 0.03475 0.03709 0.03836 0.03962 0.03980 0.04030 0.04198 0.04223 0.04399 0.04406 0.04567 0.04574 0.04623 0.04692 0.04732 0.04744 0.04793 0.04879 0.04922 0.05242 0.05314 0.05499 0.05721 0.06257 0.06371 0.06785 0.07016 0.07393 0.07450 0.07637 0.08424 0.08880 0.10293 0.10519 0.10812 0.11066 0.11172 0.11249 0.11824 0.11927 0.12051 0.12075 0.12273 0.12389 0.12689 0.12732 0.12759 0.13548 0.13953 0.14079 0.14301 0.14768 0.14882 0.15245 0.15567 0.15632 0.16058 0.16631 0.17156 0.17366 0.17601 0.18176 0.19071 0.19414 0.20087 0.20980 0.21574 0.22393 0.24383 0.25135 0.26038 0.26440 0.27380 0.27510 0.28192 0.28370 0.28550 0.29617 0.30836 0.32422 0.33319 0.33439 0.33443 0.33575 0.33811 0.34009 0.34122 0.34229 0.34246 0.34453 0.34471 0.34497 0.34531 0.34692 0.34713 0.34874 0.34950 0.35075 0.35110 0.35153 0.35545 0.35589 0.35889 0.35920 0.36199 0.36560 0.36659 0.37364 0.38325 0.38826 0.41258 0.44633 0.48127 0.48707 0.52227 R16 R12 D54 D52 D53 1 0.73355 0.24387 0.22666 -0.21841 0.21769 D55 A22 R15 D50 D49 RFO could not converge Lambda in 999 iterations. 1 0.00000000 0.00000000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000011 0.000000 0.000000 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 0.000000e+00 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 26 26 26 30 30 30 34 34 34 38 38 38 42 42 42 46 46 46 2 3 4 5 6 7 8 10 13 9 13 11 42 46 12 14 14 15 16 17 26 30 18 34 38 19 20 21 19 22 23 24 25 27 28 29 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 1.086 1.3901 1.3911 1.4018 1.088 1.3904 1.0856 1.6072 1.4081 1.083 1.3994 1.4592 1.6118 1.6117 0.8278 1.711 1.4498 1.5058 1.5057 1.5395 1.5418 1.5351 1.5395 1.5419 1.5351 1.5219 1.0951 1.0981 1.5218 1.0951 1.098 1.0947 1.0964 1.0899 1.0945 1.0916 1.0939 1.0916 1.0925 1.0945 1.0898 1.0916 1.0916 1.0939 1.0925 1.0962 1.0986 1.094 1.0985 1.0962 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 42 10 11 5 5 7 12 12 12 13 13 15 14 14 14 17 17 26 14 14 14 18 18 34 15 15 15 19 19 20 16 16 16 19 19 22 17 17 17 18 18 24 15 15 15 27 27 28 15 15 15 31 31 32 16 16 16 35 35 36 16 16 16 39 39 40 10 10 10 43 43 44 10 10 10 47 47 48 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 46 46 46 46 46 46 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 42 46 42 46 46 12 14 7 14 14 13 15 16 15 16 16 17 26 30 26 30 30 18 34 38 34 38 38 19 20 21 20 21 21 19 22 23 22 23 23 18 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 47 48 49 48 49 49 120.1842 120.2934 119.5224 122.2683 118.8463 118.8854 119.5593 120.5934 119.8472 116.9722 117.4406 125.5872 119.1753 120.8334 119.9913 111.2408 115.4767 115.511 98.6015 98.8399 114.3134 92.1461 177.3818 120.376 117.4625 122.1615 90.9975 105.1564 105.1761 115.278 115.2732 119.3777 108.2716 115.5218 108.626 109.8551 107.3876 106.8866 108.26 115.5187 108.6523 109.8964 107.3488 106.8691 113.376 108.3125 108.4108 111.1786 108.5134 106.8112 113.4027 108.3176 108.388 111.1826 108.5035 106.8055 108.533 110.0897 110.8271 110.0913 110.822 106.4746 113.499 108.6955 111.2603 107.3383 108.5337 107.2588 109.0051 111.3028 112.0062 107.8452 108.16 108.3873 108.6969 113.5367 111.245 107.3572 107.2437 108.5048 111.3056 108.9889 112.0188 107.8344 108.4044 108.1535 113.0232 107.0918 114.9318 106.4621 108.3977 106.3829 107.1057 113.0188 114.9228 106.4651 106.3776 108.4004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 42 46 5 5 5 11 11 11 46 46 46 5 5 5 11 11 11 42 42 42 10 11 11 11 5 5 5 7 7 7 12 12 12 13 13 13 16 16 16 12 12 12 13 13 13 15 15 15 14 14 14 26 26 26 30 30 30 14 14 14 17 17 17 30 30 30 14 14 14 17 17 17 26 26 26 14 14 14 34 34 34 38 38 38 14 14 14 18 18 18 38 38 38 14 14 14 18 18 18 34 34 34 15 15 15 20 20 20 21 21 21 16 16 16 22 22 22 23 23 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 42 42 42 42 42 42 42 42 42 46 46 46 46 46 46 46 46 46 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 18 18 18 18 18 18 18 18 18 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 42 46 11 42 46 7 14 7 14 5 14 5 14 12 12 12 43 44 45 43 44 45 43 44 45 47 48 49 47 48 49 47 48 49 14 13 15 16 12 15 16 12 15 16 17 26 30 17 26 30 17 26 30 18 34 38 18 34 38 18 34 38 19 20 21 19 20 21 19 20 21 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 19 22 23 19 22 23 19 22 23 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 18 24 25 18 24 25 18 24 25 17 24 25 17 24 25 17 24 -179.9805 -0.0088 0.0393 -179.989 179.9956 0.001 -0.0243 179.9812 179.9472 -0.0246 -0.0245 -179.9963 179.9906 -0.004 -0.0148 179.9906 179.7624 68.4809 -68.6345 -0.2684 -111.5498 111.3348 -0.0044 179.9704 -179.9735 0.0013 0.0185 -179.9551 -179.976 0.0504 0.6095 122.3141 -121.2663 171.162 -71.9146 46.0126 52.6104 169.5338 -72.539 -51.2106 65.7128 -176.36 72.0294 -171.0372 -45.8954 -169.2546 -52.3212 72.8207 -65.5831 51.3503 176.4921 -168.524 168.2459 51.6828 -75.193 -0.0314 107.2705 -107.3546 179.9429 -72.7552 72.6197 -68.3178 168.0411 48.0016 -166.8208 69.5381 -50.5014 49.3108 -74.3303 165.6302 68.3292 -167.9867 -47.9522 166.8408 -69.4751 50.5594 -49.2891 74.395 -165.5706 -52.4127 -176.3049 68.1484 74.5743 -49.3178 -164.8645 -169.5319 66.5759 -48.9708 61.1739 -179.4725 -61.584 -61.6316 57.722 175.6105 -177.8413 -58.4878 59.4007 -177.0889 -58.2604 63.258 -60.2018 58.6267 -179.8548 57.6382 176.4667 -62.0149 52.3901 176.3096 -68.1598 -74.6132 49.3062 164.8369 169.5136 -66.5669 48.9637 179.9684 -60.6295 62.1066 -57.2106 62.1915 -175.0725 58.965 178.3671 -58.8969 58.4405 177.2471 -63.1109 -58.426 60.3806 -179.9774 -176.2854 -57.4787 62.1633 58.4734 179.03 -63.4405 -179.2126 -58.6561 58.8734 -62.0297 58.5269 176.0564 -58.471 -179.0266 63.446 179.1857 58.6301 -58.8972 62.0135 -58.5421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 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 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 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 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 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 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 49 49 49 1.00e+00 60 F 0.000000 1.086011 0.000000 2.151543 1.390020 0.000000 2.153425 1.391222 2.403440 0.000000 3.424491 2.446767 1.402269 2.827896 0.000000 2.460824 2.138912 1.087928 3.383218 2.149008 0.000000 3.390555 2.403105 2.762592 1.390153 2.440283 3.850459 0.000000 2.491469 2.157051 3.392806 1.085509 3.913370 4.284670 2.147569 0.000000 4.280330 3.380540 3.845382 2.138428 3.420413 4.933223 1.082806 2.458053 0.000000 4.722149 3.883432 2.571324 4.431372 1.606794 2.703614 3.956503 5.516710 4.837066 0.000000 5.958651 4.994859 3.848545 5.183550 2.548442 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1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|43 H 1S|2S|3PX|3PY|3PZ|44 H 1S|2S|3PX|3PY|3PZ|45 H 1S|2S|3PX|3PY|3PZ|46 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|47 H 1S|2S|3PX|3PY|3PZ|48 H 1S|2S|3PX|3PY|3PZ|49 H 1S|2S|3PX|3PY|3PZ 0.53330 0.33029 0.00727 0.00209 0.00263 1.99656 0.67868 0.74462 0.75546 0.55936 0.49000 0.24479 0.18179 0.42504 0.00293 0.00263 0.00640 0.01294 0.01044 1.99655 0.67664 0.75475 0.73727 0.56465 0.51936 0.20001 0.27062 0.43756 0.00271 0.00571 0.00284 0.01199 0.01264 1.99651 0.67642 0.74857 0.74643 0.57017 0.50304 0.21968 0.22835 0.43720 0.00289 0.00485 0.00410 0.01017 0.01304 1.99692 0.67945 0.76489 0.76207 0.51982 0.51735 0.14529 0.14159 0.36827 0.00273 0.00509 0.00542 0.01087 0.00797 0.53372 0.34057 0.00240 0.00689 0.00276 1.99662 0.67798 0.76037 0.73705 0.56954 0.48652 0.18416 0.23544 0.42792 0.00273 0.00670 0.00296 0.01093 0.01128 0.53297 0.32909 0.00430 0.00503 0.00275 0.53180 0.33691 0.00259 0.00708 0.00302 1.99697 0.52244 0.31269 0.53832 0.59922 0.35378 0.12468 0.15432 0.16070 0.01604 0.00569 0.01454 0.00719 0.01499 0.52764 0.50563 0.00278 0.00511 0.00084 0.41390 0.41158 0.00161 0.02037 0.00104 1.99683 0.67161 0.65674 0.76721 0.61358 0.44065 0.08532 0.15452 0.41074 0.00404 0.00613 0.00654 0.01864 0.01922 1.99760 0.74536 0.78561 0.93913 0.75231 0.90696 0.41521 0.61526 0.38791 0.00961 0.00882 0.00673 0.00772 0.00434 1.99751 0.65334 0.69716 0.70290 0.60505 0.50692 0.22512 0.22675 0.17463 0.01400 0.01056 0.01427 0.01271 0.00813 1.99751 0.65334 0.69199 0.68288 0.63024 0.50689 0.22310 0.21346 0.18990 0.01240 0.01052 0.01393 0.01412 0.00870 1.99696 0.65045 0.68352 0.70534 0.70854 0.57537 0.23710 0.31642 0.29385 0.00996 0.00633 0.00494 0.01072 0.00547 1.99696 0.65047 0.68346 0.71022 0.70373 0.57535 0.24015 0.33338 0.27380 0.00866 0.00718 0.00664 0.00999 0.00496 1.99690 0.64713 0.70836 0.70441 0.68941 0.57954 0.32309 0.30255 0.24470 0.01036 0.00579 0.00697 0.01223 0.00274 0.52948 0.34003 0.00270 0.00260 0.00598 0.52815 0.34151 0.00237 0.00662 0.00229 0.52951 0.34008 0.00287 0.00352 0.00489 0.52816 0.34152 0.00238 0.00663 0.00228 0.52992 0.33180 0.00674 0.00232 0.00215 0.52906 0.34822 0.00249 0.00669 0.00225 1.99658 0.65014 0.71487 0.69506 0.70461 0.59824 0.34683 0.27168 0.33669 0.00660 0.00394 0.00657 0.00967 0.00368 0.52788 0.34630 0.00288 0.00508 0.00395 0.52506 0.33962 0.00304 0.00224 0.00614 0.52454 0.33547 0.00710 0.00217 0.00248 1.99666 0.65071 0.71696 0.70213 0.69735 0.60238 0.34293 0.29920 0.30871 0.00736 0.00441 0.00551 0.01009 0.00317 0.52578 0.34049 0.00301 0.00236 0.00604 0.52404 0.33445 0.00261 0.00659 0.00269 0.52338 0.32814 0.00715 0.00215 0.00234 1.99658 0.65014 0.71515 0.68853 0.71083 0.59826 0.34749 0.26221 0.34561 0.00543 0.00410 0.00811 0.00893 0.00390 0.52506 0.33974 0.00324 0.00279 0.00539 0.52785 0.34631 0.00277 0.00378 0.00536 0.52454 0.33528 0.00704 0.00219 0.00252 1.99666 0.65070 0.71758 0.71163 0.68720 0.60244 0.34494 0.32419 0.28181 0.00712 0.00510 0.00577 0.00959 0.00296 0.52406 0.33440 0.00260 0.00711 0.00218 0.52576 0.34052 0.00319 0.00309 0.00513 0.52337 0.32805 0.00712 0.00223 0.00230 1.99666 0.64406 0.68128 0.70808 0.71592 0.62880 0.34718 0.36344 0.35668 0.00864 0.00036 0.00378 0.00173 0.00876 0.52299 0.36424 0.00461 0.00459 0.00270 0.51948 0.36572 0.00551 0.00382 0.00292 0.52376 0.36654 0.00242 0.00359 0.00612 1.99666 0.64407 0.68114 0.69458 0.72954 0.62878 0.34721 0.34997 0.37006 0.00570 0.00097 0.00622 0.00210 0.00828 0.51949 0.36575 0.00550 0.00355 0.00320 0.52301 0.36430 0.00459 0.00442 0.00289 0.52375 0.36653 0.00243 0.00459 0.00510 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 H C C C C H C H H B H H C N C C C C C H H H H H H C H H H C H H H C H H H C H H H C H H H C H H H 0.124427 -0.111622 -0.193308 -0.161416 0.072287 0.113659 -0.110190 0.125860 0.118612 0.178421 -0.042006 0.151488 0.148208 -0.582563 0.150955 0.151015 -0.204978 -0.204942 -0.234174 0.119203 0.119057 0.119136 0.119033 0.127083 0.111293 -0.345152 0.113910 0.123897 0.128249 -0.347566 0.122324 0.129616 0.136838 -0.345260 0.123776 0.113929 0.128431 -0.347679 0.129660 0.122314 0.136940 -0.465379 0.100874 0.102541 0.097571 -0.465272 0.102502 0.100797 0.097601 -0.00000 1.7525 -3.8581 0.6339 4.2846 -95.3885 -125.1503 -120.5929 -20.2838 3.7927 0.1169 18.3220 -11.4397 -6.8823 -20.2838 3.7927 0.1169 -1612.5511 -81.0152 -36.1834 -641.3822 -123.7647 7.4846 -600.5344 -29.5969 -14.5982 3.6066 -19592.3253 -2519.4046 -1443.6074 -474.2814 -164.4376 -48.7611 73.5703 -250.3132 91.4140 -4099.0901 -3693.7519 -680.2232 51.8242 -99.4878 -36.1723 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 144 vectors produced by pass 0 Test12= 2.48D-14 1.00D-09 XBig12= 6.95D-02 9.46D-02. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 7.94D-03 2.34D-02. 144 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 1.52D-04 2.73D-03. 144 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 1.08D-06 1.50D-04. 144 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 5.19D-09 7.91D-06. 144 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 2.25D-11 5.40D-07. 96 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 9.14D-14 2.96D-08. 8 vectors produced by pass 7 Test12= 2.48D-14 1.00D-09 XBig12= 4.49D-16 1.86D-09. 1 vectors produced by pass 8 Test12= 2.48D-14 1.00D-09 XBig12= 1.69D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.49D-16 Solved reduced A of dimension 969 with 150 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 236.860 -2.836 244.233 2.155 -10.256 178.680 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 1 6 6 6 6 1 6 1 1 5 1 1 6 7 6 6 6 6 6 1 1 1 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 0.000000873 0.000003260 0.000002536 0.000002633 -0.000013459 0.000002979 0.000010406 0.000006287 -0.000008069 -0.000008591 0.000011825 0.000000210 -0.000019366 0.000030271 0.000008975 -0.000002228 -0.000000103 0.000002463 -0.000004265 0.000001744 0.000010981 0.000000216 0.000001723 0.000001152 -0.000004775 0.000008097 -0.000000051 0.010347796 -0.003624590 0.000831128 -0.012175498 -0.004429280 0.000333359 0.001326250 0.005976062 -0.000878921 0.000014983 -0.000005565 -0.000002478 0.000534369 0.002005736 -0.000282629 0.000001243 -0.000004015 -0.000010798 0.000002231 -0.000007681 0.000001583 -0.000003113 0.000006161 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0.000007209 0.000006206 0.000004769 -0.000001905 0.000016121 -0.000016828 -0.000012582 0.000010036 -0.000019482 0.000008851 0.000008413 -0.000008409 -0.000002675 -0.000001890 0.000001501 -0.000005192 0.000009820 0.000010458 0.012175498 0.001501741 9 -745.283464561 PT1357238.900S 2021-04-24T00:39:16.000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 10 13 14 15 16 17 18 19 26 30 34 38 42 46 C C C C C B C N C C C C C C C C C C C 0.012805 -0.079649 -0.035555 0.072287 0.008422 0.136415 0.148208 -0.431075 0.150955 0.151015 0.033282 0.033227 0.004202 0.020904 0.041212 0.020877 0.041234 -0.164394 -0.164373 -0.00000 -10.28935 -10.28872 -10.28846 -10.28783 -10.28777 -10.28509 -10.27931 -10.27928 -10.27660 -10.27660 -10.26980 -10.24225 -10.24214 -6.81938 -1.03855 -0.94376 -0.91190 -0.90119 -0.84378 -0.83762 -0.81369 -0.78988 -0.78223 -0.77896 -0.77226 -0.74629 -0.71243 -0.69478 -0.67187 -0.67098 -0.63518 -0.60757 -0.58834 -0.56465 -0.56197 -0.55304 -0.53534 -0.52697 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0|4D+1|4D-1|4D+2|4D-2|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|43 H 1S|2S|3PX|3PY|3PZ|44 H 1S|2S|3PX|3PY|3PZ|45 H 1S|2S|3PX|3PY|3PZ|46 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|47 H 1S|2S|3PX|3PY|3PZ|48 H 1S|2S|3PX|3PY|3PZ|49 H 1S|2S|3PX|3PY|3PZ 0.53335 0.33123 0.00726 0.00210 0.00264 1.99656 0.67839 0.74409 0.75529 0.56051 0.49032 0.24493 0.18217 0.42620 0.00293 0.00263 0.00638 0.01290 0.01047 1.99655 0.67665 0.75510 0.73677 0.56522 0.51819 0.20032 0.26999 0.43817 0.00271 0.00580 0.00282 0.01204 0.01249 1.99652 0.67650 0.74904 0.74617 0.56945 0.50272 0.22040 0.22729 0.43710 0.00289 0.00483 0.00412 0.01015 0.01307 1.99693 0.67870 0.76294 0.75977 0.52445 0.51589 0.15006 0.14124 0.37062 0.00273 0.00508 0.00532 0.01078 0.00814 0.53380 0.34173 0.00240 0.00690 0.00277 1.99662 0.67817 0.76036 0.73713 0.56840 0.48872 0.18101 0.23766 0.42813 0.00272 0.00664 0.00291 0.01105 0.01119 0.53305 0.32998 0.00431 0.00501 0.00274 0.53184 0.33822 0.00258 0.00707 0.00300 1.99699 0.52647 0.32878 0.54716 0.60186 0.35212 0.11339 0.15920 0.17620 0.01678 0.00595 0.01461 0.00847 0.01557 0.54347 0.40569 0.00335 0.00611 0.00123 0.44024 0.40560 0.00162 0.01747 0.00096 1.99685 0.67169 0.66419 0.76421 0.60716 0.44198 0.08713 0.15461 0.40694 0.00399 0.00632 0.00647 0.01860 0.02005 1.99751 0.74277 0.78108 0.95610 0.74516 0.89957 0.40617 0.63654 0.37563 0.00936 0.00853 0.00689 0.00739 0.00403 1.99750 0.65286 0.69582 0.69930 0.61130 0.50442 0.22409 0.22425 0.17496 0.01395 0.01061 0.01511 0.01283 0.00801 1.99750 0.65286 0.69112 0.68116 0.63414 0.50443 0.22218 0.21148 0.18965 0.01260 0.01055 0.01425 0.01454 0.00859 1.99696 0.65111 0.68526 0.70331 0.70769 0.57339 0.23951 0.31361 0.29249 0.00995 0.00642 0.00495 0.01066 0.00554 1.99696 0.65113 0.68517 0.70813 0.70299 0.57332 0.24246 0.32971 0.27336 0.00864 0.00725 0.00665 0.00995 0.00503 1.99690 0.64722 0.70768 0.70429 0.69006 0.57902 0.32179 0.30361 0.24569 0.01037 0.00579 0.00697 0.01226 0.00274 0.52980 0.34299 0.00269 0.00260 0.00598 0.52892 0.34832 0.00238 0.00658 0.00230 0.52982 0.34304 0.00286 0.00352 0.00489 0.52895 0.34836 0.00238 0.00658 0.00229 0.53016 0.33443 0.00673 0.00232 0.00215 0.52905 0.34900 0.00249 0.00668 0.00226 1.99658 0.65032 0.71348 0.69574 0.70369 0.59761 0.34655 0.27531 0.33506 0.00662 0.00395 0.00661 0.00966 0.00364 0.52791 0.34833 0.00288 0.00507 0.00395 0.52544 0.34314 0.00304 0.00225 0.00612 0.52470 0.33815 0.00708 0.00218 0.00248 1.99666 0.65131 0.71663 0.70005 0.69808 0.60099 0.34346 0.29723 0.30958 0.00756 0.00435 0.00545 0.01012 0.00322 0.52597 0.34238 0.00299 0.00236 0.00604 0.52545 0.34266 0.00264 0.00651 0.00265 0.52347 0.32943 0.00715 0.00215 0.00235 1.99658 0.65032 0.71373 0.68966 0.70951 0.59763 0.34707 0.26583 0.34412 0.00540 0.00409 0.00820 0.00890 0.00388 0.52544 0.34326 0.00325 0.00279 0.00537 0.52788 0.34834 0.00276 0.00377 0.00537 0.52471 0.33796 0.00701 0.00220 0.00252 1.99666 0.65132 0.71718 0.70846 0.68905 0.60105 0.34539 0.32106 0.28392 0.00723 0.00505 0.00581 0.00960 0.00300 0.52544 0.34261 0.00264 0.00698 0.00218 0.52595 0.34240 0.00316 0.00311 0.00512 0.52346 0.32932 0.00712 0.00223 0.00231 1.99667 0.64335 0.68278 0.70797 0.71545 0.62868 0.35089 0.35937 0.35430 0.00857 0.00037 0.00381 0.00188 0.00857 0.52311 0.36349 0.00452 0.00467 0.00269 0.51932 0.36068 0.00558 0.00375 0.00291 0.52333 0.36243 0.00240 0.00357 0.00614 1.99667 0.64339 0.68266 0.69561 0.72804 0.62840 0.35068 0.34766 0.36581 0.00568 0.00093 0.00621 0.00220 0.00816 0.51933 0.36074 0.00556 0.00351 0.00318 0.52312 0.36359 0.00452 0.00449 0.00288 0.52334 0.36249 0.00242 0.00459 0.00510 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 H C C C C H C H H B H H C N C C C C C H H H H H H C H H H C H H H C H H H C H H H C H H H C H H H 0.123433 -0.113785 -0.192819 -0.160251 0.067351 0.112409 -0.110714 0.124900 0.117271 0.136456 0.040143 0.134120 0.149787 -0.576740 0.154985 0.154968 -0.200855 -0.200758 -0.234388 0.115938 0.111500 0.115876 0.111441 0.124215 0.110524 -0.344821 0.111862 0.120021 0.125412 -0.344684 0.120259 0.120097 0.135448 -0.344924 0.119896 0.111878 0.125605 -0.344789 0.120143 0.120257 0.135572 -0.462656 0.101512 0.107753 0.102123 -0.462110 0.107673 0.101408 0.102055 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 68 69 70 71 72 73 74 75 76 77 O O O O O V V V V V -0.372021 -0.360067 -0.315623 -0.301817 -0.301760 0.071488 0.075764 0.132904 0.160128 0.166170 1.127417 1.367168 1.173800 1.642398 1.316201 1.350544 1.366608 1.016019 0.978846 1.026491 7.400338716956D+02 1.7935 -2.9027 0.4908 3.4472 -95.4896 -123.5917 -121.2163 -14.5566 2.9470 -0.0526 17.9429 -10.1592 -7.7838 -14.5566 2.9470 -0.0526 -1618.8247 -71.3691 -37.5207 -632.6411 -87.6469 2.1620 -605.0596 -27.4660 -15.1571 2.5748 -19692.6711 -2510.1963 -1449.8477 -236.7403 -199.7438 5.7945 73.1106 -257.9436 91.5308 -4048.6352 -3725.6357 -680.8363 45.4681 -102.4970 -24.2640 0 -745.2834646 8.661E-9 3.341E-5 13.3401333,-7.5530816,-5.7870517,-10.8224687,2.1910324,-0.0390962 C01 [X(C17H30B1N1)] 0.7056137 -1.1420244 0.1930901 -0.000000099 0.000000712 0.000000777 0.000000641 0.000005117 -0.000000176 -0.000006275 -0.000006552 0.000001624 0.000003327 -0.000002162 0.000001737 -0.000008779 0.000027641 -0.000001207 0.000001958 0.000000758 -0.000000048 0.000001645 -0.000006142 0.000001746 0.000000265 0.000000941 0.000001446 -0.000002899 -0.000000079 0.000000420 0.000128307 0.000022093 -0.000003654 -0.000002453 -0.000002859 -0.000125905 -0.000056280 -0.000182986 0.000211986 -0.000024303 -0.000028347 0.000003110 0.000042380 0.000169791 -0.000090512 0.000009200 -0.000007940 0.000029331 0.000008598 -0.000020362 -0.000023659 0.000001367 -0.000000171 -0.000008342 0.000000406 0.000002141 0.000009005 -0.000002218 -0.000005776 0.000000632 -0.000001798 0.000001803 0.000000125 0.000001591 -0.000001110 -0.000000311 -0.000003103 -0.000000524 -0.000000579 0.000000900 -0.000000313 -0.000001066 -0.000001115 0.000001330 -0.000000439 0.000001874 -0.000001006 0.000000437 -0.000006671 -0.000001063 -0.000012604 0.000005301 -0.000000165 0.000005255 -0.000003772 0.000005462 0.000001519 0.000001096 -0.000000753 -0.000001219 -0.000001400 0.000003017 -0.000001762 0.000003087 0.000001698 -0.000001869 0.000001342 -0.000000614 0.000001723 0.000001088 -0.000000920 0.000002050 -0.000008072 0.000001740 0.000013194 -0.000004762 0.000002795 -0.000001086 0.000004821 -0.000002119 -0.000002297 -0.000000743 -0.000000939 0.000004656 -0.000000708 0.000001605 0.000000078 -0.000000585 -0.000003312 0.000001499 0.000000771 -0.000001459 0.000001758 -0.000000184 -0.000002314 -0.000000509 -0.000052097 0.000012278 -0.000007427 0.000006612 -0.000003650 0.000000266 0.000002425 0.000007887 0.000001630 -0.000000663 0.000001614 0.000002006 -0.000046258 0.000012085 -0.000002642 0.000001872 0.000004301 -0.000004567 0.000005318 -0.000003488 -0.000002772 -0.000000957 0.000000319 -0.000003361 228.99959999999987 AuxInfo=1/0/N:26,30,34,38,42,46,2,4,19,3,7,17,18,5,13,15,16,10,14;12/E:(1,2,3,4)(5,6)(12,13)(16,17);/CRV:7.3,8.3,10.3,11.3,14.3,15.3,18.4;/rA:49nHC3C3C3C3HC3HHB4HH0C3NCCCCCHHHHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s5s7;s13;s14;s14;s15;s16;s17s18;s17;s17;s18;s18;s19;s19;s15;s26;s26;s26;s15;s30;s30;s30;s16;s34;s34;s34;s16;s38;s38;s38;s10;s42;s42;s42;s10;s46;s46;s46;/rC:.3746,.6851,-.0983;1.4362,.4652,-.0343;2.3704,1.4867,-.1616;1.8711,-.8393,.1759;3.7505,1.2523,-.0866;2.0181,2.5029,-.3255;3.2339,-1.1035,.2553;1.1566,-1.6502,.2781;3.5656,-2.1214,.4192;4.7163,2.5262,-.2524;6.1202,2.1423,-.1482;5.9263,1.3448,-.0402;4.1728,-.074,.1263;5.6,-.317,.2033;6.1266,-.624,1.5802;6.1985,-1.0151,-.989;7.6624,-.5243,1.5429;7.7307,-.8964,-.8986;8.2949,-1.3573,.4375;8.0498,-.8119,2.526;7.9379,.5273,1.3882;8.1692,-1.4599,-1.7289;8.006,.1559,-1.0487;9.3825,-1.2338,.4491;8.1015,-2.425,.5947;5.7043,-1.9871,2.1643;6.045,-2.8373,1.5736;6.1378,-2.0898,3.164;4.6201,-2.0523,2.2731;5.6203,.4528,2.5501;6.0416,.2652,3.542;5.9357,1.4494,2.2358;4.5313,.447,2.636;5.7961,-2.4933,-1.1644;6.2899,-2.8876,-2.0581;6.0873,-3.126,-.3261;4.7201,-2.5948,-1.3178;5.7566,-.2792,-2.2617;6.0662,.7674,-2.2424;6.228,-.7521,-3.1281;4.6737,-.316,-2.4011;4.6683,3.5943,.9538;5.4468,4.3622,.8777;3.7057,4.1188,.8825;4.7092,3.1594,1.9568;4.7483,3.1863,-1.7223;3.7889,3.7017,-1.8661;5.5295,3.9472,-1.8335;4.8416,2.4726,-2.5462; Gaussian 16 GINC-IRENE3533 ZOUBRITL TMP_Me-TS1 restart DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.99959999999987 AuxInfo=1/0/N:26,30,34,38,42,46,2,4,19,3,7,17,18,5,13,15,16,10,14;12/E:(1,2,3,4)(5,6)(12,13)(16,17);/CRV:7.3,8.3,10.3,11.3,14.3,15.3,18.4;/rA:49nHC3C3C3C3HC3HHB4HH0C3NCCCCCHHHHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s5s7;s13;s14;s14;s15;s16;s17s18;s17;s17;s18;s18;s19;s19;s15;s26;s26;s26;s15;s30;s30;s30;s16;s34;s34;s34;s16;s38;s38;s38;s10;s42;s42;s42;s10;s46;s46;s46;/rC:.3746,.6851,-.0983;1.4362,.4652,-.0343;2.3704,1.4867,-.1616;1.8711,-.8393,.1759;3.7505,1.2523,-.0866;2.0181,2.5029,-.3255;3.2339,-1.1035,.2553;1.1566,-1.6502,.2781;3.5656,-2.1214,.4192;4.7163,2.5262,-.2524;6.1202,2.1423,-.1482;5.9263,1.3448,-.0402;4.1728,-.074,.1263;5.6,-.317,.2033;6.1266,-.624,1.5802;6.1985,-1.0151,-.989;7.6624,-.5243,1.5429;7.7307,-.8964,-.8986;8.2949,-1.3573,.4375;8.0498,-.8119,2.526;7.9379,.5273,1.3882;8.1692,-1.4599,-1.7289;8.006,.1559,-1.0487;9.3825,-1.2338,.4491;8.1015,-2.425,.5947;5.7043,-1.987,2.1643;6.045,-2.8373,1.5736;6.1378,-2.0898,3.164;4.6201,-2.0523,2.2731;5.6203,.4528,2.5501;6.0416,.2652,3.542;5.9357,1.4494,2.2358;4.5313,.447,2.636;5.7961,-2.4933,-1.1644;6.2899,-2.8876,-2.0581;6.0873,-3.126,-.3261;4.7201,-2.5948,-1.3178;5.7566,-.2792,-2.2617;6.0662,.7674,-2.2424;6.228,-.7521,-3.1281;4.6737,-.316,-2.4011;4.6683,3.5943,.9538;5.4468,4.3622,.8777;3.7057,4.1188,.8825;4.7092,3.1594,1.9568;4.7483,3.1863,-1.7223;3.7889,3.7017,-1.8661;5.5295,3.9472,-1.8335;4.8416,2.4726,-2.5462; TMP_Me-TS1 restart DZ Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 26 26 26 30 30 30 34 34 34 38 38 38 42 42 42 46 46 46 2 3 4 5 6 7 8 10 13 9 13 11 42 46 12 14 14 15 16 17 26 30 18 34 38 19 20 21 19 22 23 24 25 27 28 29 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 1.086 1.3901 1.3911 1.4018 1.088 1.3904 1.0856 1.6072 1.4081 1.083 1.3994 1.4592 1.6118 1.6117 0.8278 1.711 1.4498 1.5058 1.5057 1.5395 1.5418 1.5351 1.5395 1.5419 1.5351 1.5219 1.0951 1.0981 1.5218 1.0951 1.098 1.0947 1.0964 1.0899 1.0945 1.0916 1.0939 1.0916 1.0925 1.0945 1.0898 1.0916 1.0916 1.0939 1.0925 1.0962 1.0986 1.094 1.0985 1.0962 1.094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 42 10 11 5 5 7 12 12 12 13 13 15 14 14 14 17 17 26 14 14 14 18 18 34 15 15 15 19 19 20 16 16 16 19 19 22 17 17 17 18 18 24 15 15 15 27 27 28 15 15 15 31 31 32 16 16 16 35 35 36 16 16 16 39 39 40 10 10 10 43 43 44 10 10 10 47 47 48 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 46 46 46 46 46 46 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 42 46 42 46 46 12 14 7 14 14 13 15 16 15 16 16 17 26 30 26 30 30 18 34 38 34 38 38 19 20 21 20 21 21 19 22 23 22 23 23 18 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 47 48 49 48 49 49 120.1842 120.2934 119.5224 122.2683 118.8463 118.8854 119.5593 120.5934 119.8472 116.9722 117.4406 125.5872 119.1753 120.8334 119.9913 111.2408 115.4767 115.511 98.6015 98.8399 114.3134 92.1461 177.3818 120.376 117.4625 122.1615 90.9975 105.1564 105.1761 115.278 115.2732 119.3777 108.2716 115.5218 108.626 109.8551 107.3876 106.8866 108.26 115.5187 108.6523 109.8964 107.3488 106.8691 113.376 108.3125 108.4108 111.1786 108.5134 106.8112 113.4027 108.3176 108.388 111.1826 108.5035 106.8055 108.533 110.0897 110.8271 110.0913 110.822 106.4746 113.499 108.6955 111.2603 107.3383 108.5337 107.2588 109.0051 111.3028 112.0062 107.8452 108.16 108.3873 108.6969 113.5367 111.245 107.3572 107.2437 108.5048 111.3056 108.9889 112.0188 107.8344 108.4044 108.1535 113.0232 107.0918 114.9318 106.4621 108.3977 106.3829 107.1057 113.0188 114.9228 106.4651 106.3776 108.4004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 42 46 5 5 5 11 11 11 46 46 46 5 5 5 11 11 11 42 42 42 10 11 11 11 5 5 5 7 7 7 12 12 12 13 13 13 16 16 16 12 12 12 13 13 13 15 15 15 14 14 14 26 26 26 30 30 30 14 14 14 17 17 17 30 30 30 14 14 14 17 17 17 26 26 26 14 14 14 34 34 34 38 38 38 14 14 14 18 18 18 38 38 38 14 14 14 18 18 18 34 34 34 15 15 15 20 20 20 21 21 21 16 16 16 22 22 22 23 23 23 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 42 42 42 42 42 42 42 42 42 46 46 46 46 46 46 46 46 46 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 18 18 18 18 18 18 18 18 18 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 42 46 11 42 46 7 14 7 14 5 14 5 14 12 12 12 43 44 45 43 44 45 43 44 45 47 48 49 47 48 49 47 48 49 14 13 15 16 12 15 16 12 15 16 17 26 30 17 26 30 17 26 30 18 34 38 18 34 38 18 34 38 19 20 21 19 20 21 19 20 21 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 19 22 23 19 22 23 19 22 23 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 18 24 25 18 24 25 18 24 25 17 24 25 17 24 25 17 24 25 -179.9805 -0.0088 0.0393 -179.989 179.9956 0.001 -0.0243 179.9812 179.9472 -0.0246 -0.0245 -179.9963 179.9906 -0.004 -0.0148 179.9906 179.7624 68.4809 -68.6345 -0.2684 -111.5498 111.3348 -0.0044 179.9704 -179.9735 0.0013 0.0185 -179.9551 -179.976 0.0504 0.6095 122.3141 -121.2663 171.162 -71.9146 46.0126 52.6104 169.5338 -72.539 -51.2106 65.7128 -176.36 72.0294 -171.0372 -45.8954 -169.2546 -52.3212 72.8207 -65.5831 51.3503 176.4921 -168.524 168.2459 51.6828 -75.193 -0.0314 107.2705 -107.3546 179.9429 -72.7552 72.6197 -68.3178 168.0411 48.0016 -166.8208 69.5381 -50.5014 49.3108 -74.3303 165.6302 68.3292 -167.9867 -47.9522 166.8408 -69.4751 50.5594 -49.2891 74.395 -165.5706 -52.4127 -176.3049 68.1484 74.5743 -49.3178 -164.8645 -169.5319 66.5759 -48.9708 61.1739 -179.4725 -61.584 -61.6316 57.722 175.6105 -177.8413 -58.4878 59.4007 -177.0889 -58.2604 63.258 -60.2018 58.6267 -179.8548 57.6382 176.4667 -62.0149 52.3901 176.3096 -68.1598 -74.6132 49.3062 164.8369 169.5136 -66.5669 48.9637 179.9684 -60.6295 62.1066 -57.2106 62.1915 -175.0725 58.965 178.3671 -58.8969 58.4405 177.2471 -63.1109 -58.426 60.3806 -179.9774 -176.2854 -57.4787 62.1633 58.4734 179.03 -63.4405 -179.2126 -58.6561 58.8734 -62.0297 58.5269 176.0564 -58.471 -179.0266 63.446 179.1857 58.6301 -58.8972 62.0135 -58.5421 -176.0695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.00134 0.00001 0.00118 0.00128 0.00177 0.00196 0.00384 0.00455 0.00518 0.00663 0.00740 0.00936 0.01332 0.01538 0.01768 0.01832 0.01863 0.02094 0.02195 0.02244 0.02456 0.02551 0.02558 0.02719 0.02879 0.03092 0.03245 0.03585 0.03766 0.03950 0.03964 0.04031 0.04207 0.04238 0.04408 0.04436 0.04577 0.04587 0.04623 0.04690 0.04725 0.04748 0.04799 0.04869 0.04911 0.05233 0.05351 0.05532 0.05732 0.06290 0.06347 0.06884 0.07010 0.07322 0.07343 0.07615 0.08371 0.08894 0.10469 0.10506 0.10856 0.11131 0.11173 0.11314 0.11841 0.11984 0.12015 0.12204 0.12238 0.12381 0.12653 0.12703 0.12732 0.13546 0.13917 0.14073 0.14246 0.14766 0.14799 0.15371 0.15500 0.15630 0.15902 0.16687 0.17188 0.17579 0.17968 0.18813 0.19327 0.19412 0.20233 0.20857 0.22393 0.22420 0.24405 0.25115 0.26224 0.26298 0.27122 0.27255 0.28202 0.28436 0.29009 0.29838 0.30666 0.32623 0.33344 0.33508 0.33521 0.33631 0.33778 0.33997 0.34100 0.34181 0.34191 0.34410 0.34440 0.34460 0.34526 0.34661 0.34751 0.34905 0.34954 0.35070 0.35082 0.35174 0.35532 0.35576 0.35746 0.35909 0.36088 0.36583 0.36640 0.37349 0.38333 0.38918 0.41110 0.44414 0.48006 0.48593 0.51960 R16 R12 A22 R15 D50 1 -0.82084 -0.28487 0.21475 0.19541 0.10270 D40 D49 A19 D41 A20 Angle between quadratic step and forces= 104.71 degrees. Linear search not attempted -- option 19 set. 1 2 3 0.00428993 0.00010394 0.00000047 0.00078656 0.00002385 0.00002385 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 2.05225 2.62698 2.62872 2.64903 2.05601 2.62745 2.05152 3.03708 2.66098 2.04658 2.64440 2.75748 3.04589 3.04562 1.56431 3.23332 2.73963 2.84556 2.84537 2.90920 2.91366 2.90087 2.90921 2.91382 2.90092 2.87591 2.06952 2.07502 2.87577 2.06949 2.07497 2.06871 2.07190 2.05958 2.06833 2.06281 2.06709 2.06273 2.06446 2.06836 2.05952 2.06282 2.06280 2.06715 2.06447 2.07145 2.07597 2.06735 2.07595 2.07144 2.06736 2.09761 2.09952 2.08606 2.13398 2.07426 2.07494 2.08670 2.10475 2.09173 2.04155 2.04973 2.19191 2.08000 2.10894 2.09424 1.94152 2.01545 2.01605 1.72092 1.72508 1.99515 1.60825 3.09590 2.10096 2.05011 2.13212 1.58821 1.83532 1.83567 2.01198 2.01190 2.08353 1.88970 2.01624 1.89588 1.91733 1.87427 1.86552 1.88949 2.01618 1.89634 1.91805 1.87359 1.86522 1.97878 1.89041 1.89213 1.94043 1.89392 1.86421 1.97925 1.89050 1.89173 1.94050 1.89374 1.86411 1.89426 1.92143 1.93430 1.92146 1.93421 1.85833 1.98093 1.89710 1.94186 1.87341 1.89427 1.87202 1.90250 1.94260 1.95488 1.88225 1.88775 1.89171 1.89712 1.98159 1.94159 1.87374 1.87176 1.89377 1.94265 1.90222 1.95510 1.88207 1.89201 1.88763 1.97263 1.86910 2.00594 1.85811 1.89190 1.85673 1.86935 1.97255 2.00578 1.85817 1.85664 1.89194 -3.14125 -0.00015 0.00069 -3.14140 3.14152 0.00002 -0.00042 3.14126 3.14067 -0.00043 -0.00043 -3.14153 3.14143 -0.00007 -0.00026 3.14143 3.13745 1.19522 -1.19790 -0.00468 -1.94691 1.94316 -0.00008 3.14108 -3.14113 0.00002 0.00032 -3.14081 -3.14117 0.00088 0.01064 2.13478 -2.11650 2.98734 -1.25515 0.80307 0.91822 2.95892 -1.26604 -0.89379 1.14690 -3.07806 1.25715 -2.98516 -0.80103 -2.95405 -0.91318 1.27096 -1.14464 0.89623 3.08037 -2.94130 2.93645 0.90204 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3.761825 5.916067 5.374215 4.701966 4.141563 3.492555 2.158032 4.290280 2.720848 4.524008 3.552995 2.386588 3.639119 5.335199 5.126479 4.316482 3.251151 1.094512 1.759770 0.000000 5.580451 4.668988 4.849039 3.664243 4.152687 5.854345 2.625567 4.017151 2.133972 5.229699 5.070293 4.312549 2.953408 2.873229 2.188477 3.769420 3.481831 4.590400 4.166126 3.655857 4.294793 5.381753 5.232127 5.165054 3.882778 1.091592 1.770802 1.760249 0.000000 5.880982 4.917978 4.357059 4.621997 3.329790 5.044648 3.658379 5.432258 3.922887 3.601389 3.222610 2.756624 2.871887 2.469910 1.535076 3.874825 2.477678 4.262301 3.859127 2.739058 2.593602 5.335252 4.327908 4.627430 4.273334 2.471593 3.458099 2.666366 2.711573 0.000000 6.748533 5.834337 5.355902 5.472021 4.403396 6.012783 4.534241 6.179362 4.645222 4.611473 4.140970 3.743152 3.908262 3.417750 2.155604 4.711067 2.691963 4.890961 4.165138 2.495110 2.881645 5.940171 4.994573 4.793289 4.490809 2.661680 3.674246 2.387092 3.000221 1.093858 0.000000 6.079311 5.134939 4.296481 5.099208 3.194877 4.797694 4.211888 6.023268 4.654883 2.972759 2.489521 2.278429 3.143029 2.713686 2.182987 4.067241 2.712393 4.306874 4.083827 3.109269 2.361741 5.401082 4.092341 4.719441 4.732353 3.445003 4.338931 3.664509 3.740870 1.091551 1.766296 0.000000 4.981065 4.087824 3.684612 3.844857 2.944526 4.394683 3.123357 4.620213 3.527511 3.563634 3.626344 3.148675 2.588150 2.764737 2.192423 4.249462 3.455702 4.953193 4.717400 3.738608 3.628874 5.993584 5.072993 5.580558 5.016154 2.742860 3.769167 3.048823 2.527088 1.092465 1.770566 1.771234 0.000000 6.374308 5.388793 5.346131 4.465182 4.401811 6.319743 3.242228 4.931161 2.760695 5.214678 4.756692 4.001444 3.186510 2.577803 3.337075 1.541925 3.832643 2.522549 3.178046 4.639521 4.497417 2.649125 3.451837 4.129380 2.900596 3.368202 2.770721 4.360589 3.659787 4.744209 5.460735 5.208217 4.968700 0.000000 7.183058 6.236683 6.172013 5.358376 5.241655 7.092832 4.227764 5.774015 3.761115 5.920008 5.382990 4.702925 4.143673 3.492537 4.288080 2.158133 4.520624 2.717602 3.548142 5.331010 5.123901 2.382932 3.636909 4.311049 3.245405 4.356857 3.640267 5.284874 4.716488 5.730779 6.431401 6.113326 6.020529 1.094529 0.000000 6.871021 5.883410 5.926086 4.822545 4.968641 6.945680 3.545446 5.182086 2.814894 5.816516 5.271366 4.482786 3.631012 2.899624 3.145670 2.215276 3.569697 2.828366 2.929946 4.164246 4.439585 3.012959 3.869689 3.878116 2.322944 2.765113 1.921992 3.641050 3.171971 4.614975 5.144360 5.245991 4.895031 1.089849 1.759971 0.000000 5.579336 4.668591 4.849405 3.664700 4.154128 5.854281 2.628203 4.017163 2.138753 5.230672 5.076257 4.313676 2.956248 2.876821 3.776286 2.188363 4.596437 3.481932 4.170241 5.388896 5.236797 3.654160 4.293708 5.168365 3.888382 3.669152 3.189666 4.727717 3.633032 5.005865 5.791666 5.519177 4.992062 1.091599 1.760096 1.770460 0.000000 5.880153 4.917482 4.358313 4.620881 3.331864 5.046316 3.657715 5.430451 3.921915 3.604145 3.234585 2.757018 2.872792 2.470257 3.875058 1.535101 4.262303 2.477088 3.858844 5.335267 4.327873 2.738337 2.592387 4.626797 4.273384 4.744357 4.619158 5.732556 5.000016 4.869047 5.836149 4.821573 5.100581 2.471400 2.670197 3.458318 2.706923 0.000000 6.082614 5.138493 4.301822 5.101773 3.200825 4.803487 4.214352 6.025053 4.656400 2.979234 2.505743 2.280901 3.146974 2.715645 4.068416 2.183071 4.306385 2.710061 4.082046 5.400646 4.091748 3.105983 2.358309 4.716706 4.731045 5.209299 5.249388 6.115401 5.516491 4.823436 5.806213 4.531696 5.124149 3.444848 3.666522 4.339448 3.737823 1.091586 0.000000 6.745966 5.832287 5.356628 5.468719 4.405350 6.014406 4.531663 6.174775 4.641896 4.615467 4.155587 3.744759 3.908317 3.417927 4.711193 2.155439 4.891647 2.692530 4.165546 5.940734 4.995804 2.495389 2.882666 4.793725 4.490870 5.459793 5.146664 6.433442 5.783572 5.836375 6.749864 5.805503 6.127134 2.659817 2.389474 3.675126 2.991132 1.093886 1.766227 0.000000 4.978676 4.085766 3.683750 3.843033 2.944318 4.393909 3.122394 4.618164 3.527186 3.563275 3.634699 3.146608 2.587839 2.764182 4.249267 2.192604 4.952844 3.455353 4.717472 5.993372 5.071998 3.738813 3.627111 5.580248 5.017162 4.969603 4.902567 6.021643 4.986536 5.099130 6.126096 5.119559 5.096491 2.744020 3.056645 3.768208 2.523613 1.092468 1.771456 1.770518 0.000000 5.292085 4.605864 3.311513 5.299579 2.722023 3.138709 4.961343 6.347677 5.845529 1.611813 2.330389 2.762393 3.792958 4.090166 4.506979 5.230906 5.125823 5.742416 6.159293 5.772443 4.503968 6.708045 5.193495 6.766795 6.938824 5.804276 6.606368 6.273200 5.798825 3.650101 4.434768 2.801791 3.571188 6.543456 7.329126 6.986631 6.592998 5.150487 4.490094 6.163257 5.152242 0.000000 6.340426 5.665980 4.337347 6.350832 3.671297 4.081782 5.929465 7.410402 6.766495 2.276298 2.536476 3.190125 4.676255 4.730018 5.081110 5.741489 5.406361 6.001937 6.404506 6.021952 4.601380 6.935567 5.287025 6.854846 7.293351 6.483378 7.257693 6.879874 6.616332 4.255601 4.923147 3.250762 4.388387 7.161634 7.866959 7.611255 7.331290 5.611933 4.800080 6.543113 5.764842 1.096165 0.000000 4.883463 4.397684 3.130625 5.333567 3.026148 2.630291 5.280954 6.335938 6.258872 2.201268 3.286156 3.671195 4.285958 4.870926 5.370423 6.006115 6.135922 6.672678 7.158658 6.773801 5.573745 7.606850 6.158447 7.814422 7.888397 6.551207 7.371319 7.047454 6.391531 4.459362 5.232488 3.732232 4.151818 7.230413 8.025903 7.721319 7.137422 5.782255 5.154495 6.795061 5.602361 1.098558 1.758095 0.000000 5.397628 4.683552 3.571445 5.216829 2.954864 3.589185 4.821217 6.210548 5.617657 2.298125 2.730658 2.960082 3.754086 3.994175 4.057662 5.321837 4.739375 5.807879 5.963703 5.220606 4.204268 6.847885 5.377956 6.588889 6.674420 5.245825 6.155537 5.572413 5.221981 2.916767 3.558655 2.122708 2.801696 6.547927 7.428585 6.827577 6.620690 5.542233 5.019568 6.592629 5.574098 1.093995 1.776333 1.755452 0.000000 5.293675 4.606959 3.313435 5.299675 2.722416 3.142028 4.960531 6.347716 5.844310 1.611670 2.334424 2.758274 3.791820 4.087330 5.227280 4.504679 5.737738 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7.253450 6.612019 4.254052 3.250553 4.924102 4.385129 2.938634 2.744046 3.276116 3.957311 1.096158 1.758116 0.000000 5.398312 4.683633 3.572837 5.215568 2.954574 3.592314 4.818899 6.209124 5.614831 2.297890 2.737530 2.954396 3.751615 3.989583 5.316707 4.053378 5.801633 4.734032 5.957799 6.841650 5.371318 5.215846 4.197924 6.582507 6.669192 6.543801 6.827561 7.423086 6.614339 5.536973 6.586251 5.011114 5.572611 5.242157 5.573858 6.150133 5.215601 2.913823 2.121203 3.557971 2.797434 3.679446 3.957243 3.969456 4.557006 1.093999 1.755386 1.776362 0.000000 0.5084205 0.3264409 0.3008077 1 -745.283464561 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111111 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.48D-14 1.00D-09 XBig12= 9.79D+01 3.45D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 6.98D+00 3.81D-01. 147 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 9.61D-02 4.00D-02. 147 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 7.44D-04 3.33D-03. 147 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 3.77D-06 1.66D-04. 147 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 1.46D-08 8.96D-06. 98 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 5.93D-11 6.72D-07. 7 vectors produced by pass 7 Test12= 2.48D-14 1.00D-09 XBig12= 2.49D-13 5.53D-08. 3 vectors produced by pass 8 Test12= 2.48D-14 1.00D-09 XBig12= 9.45D-16 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 990 with 150 vectors. Isotropic polarizability for W= 0.000000 223.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 68 69 70 71 72 73 74 75 76 77 O O O O O V V V V V -0.372021 -0.360067 -0.315623 -0.301817 -0.301760 0.071488 0.075764 0.132903 0.160128 0.166170 1.127417 1.367168 1.173800 1.642503 1.316097 1.350544 1.366608 1.016020 0.978846 1.026491 7.400338733406D+02 PT104943.600S 2021-04-24T01:06:58.000 -10.28935 -10.28872 -10.28846 -10.28783 -10.28777 -10.28509 -10.27931 -10.27928 -10.27660 -10.27660 -10.26980 -10.24225 -10.24214 -6.81938 -1.03855 -0.94376 -0.91190 -0.90119 -0.84378 -0.83762 -0.81369 -0.78988 -0.78223 -0.77896 -0.77226 -0.74629 -0.71243 -0.69478 -0.67187 -0.67098 -0.63518 -0.60757 -0.58834 -0.56465 -0.56197 -0.55304 -0.53534 -0.52697 -0.51799 -0.50911 -0.50579 -0.50073 -0.49325 -0.48757 -0.48232 -0.47517 -0.46893 -0.45915 -0.45513 -0.45004 -0.44748 -0.44343 -0.44303 -0.43606 -0.43004 -0.42894 -0.42374 -0.41866 -0.40595 -0.40269 -0.39074 -0.37502 -0.37202 -0.36007 -0.31562 -0.30182 -0.30176 0.07149 0.07576 0.13290 0.16013 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4D+1 4D-1 4D+2 4D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 35 H 1S 2S 3PX 3PY 3PZ 36 H 1S 2S 3PX 3PY 3PZ 37 H 1S 2S 3PX 3PY 3PZ 38 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 39 H 1S 2S 3PX 3PY 3PZ 40 H 1S 2S 3PX 3PY 3PZ 41 H 1S 2S 3PX 3PY 3PZ 42 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 43 H 1S 2S 3PX 3PY 3PZ 44 H 1S 2S 3PX 3PY 3PZ 45 H 1S 2S 3PX 3PY 3PZ 46 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 47 H 1S 2S 3PX 3PY 3PZ 48 H 1S 2S 3PX 3PY 3PZ 49 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|43 H 1S|2S|3PX|3PY|3PZ|44 H 1S|2S|3PX|3PY|3PZ|45 H 1S|2S|3PX|3PY|3PZ|46 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|47 H 1S|2S|3PX|3PY|3PZ|48 H 1S|2S|3PX|3PY|3PZ|49 H 1S|2S|3PX|3PY|3PZ 0.53335 0.33123 0.00726 0.00210 0.00264 1.99656 0.67839 0.74409 0.75529 0.56051 0.49032 0.24493 0.18217 0.42620 0.00293 0.00263 0.00638 0.01290 0.01047 1.99655 0.67665 0.75510 0.73677 0.56522 0.51819 0.20032 0.26999 0.43817 0.00271 0.00580 0.00282 0.01204 0.01249 1.99652 0.67650 0.74904 0.74617 0.56945 0.50272 0.22040 0.22729 0.43710 0.00289 0.00483 0.00412 0.01015 0.01307 1.99693 0.67870 0.76294 0.75977 0.52445 0.51589 0.15006 0.14124 0.37062 0.00273 0.00508 0.00532 0.01078 0.00814 0.53380 0.34173 0.00240 0.00690 0.00277 1.99662 0.67817 0.76036 0.73713 0.56840 0.48872 0.18101 0.23766 0.42813 0.00272 0.00664 0.00291 0.01105 0.01119 0.53304 0.32998 0.00431 0.00501 0.00274 0.53184 0.33822 0.00258 0.00707 0.00300 1.99699 0.52647 0.32878 0.54716 0.60186 0.35212 0.11339 0.15920 0.17620 0.01678 0.00595 0.01461 0.00847 0.01557 0.54347 0.40569 0.00335 0.00611 0.00123 0.44024 0.40560 0.00162 0.01747 0.00096 1.99685 0.67169 0.66419 0.76421 0.60716 0.44198 0.08713 0.15461 0.40694 0.00399 0.00632 0.00647 0.01860 0.02005 1.99751 0.74277 0.78108 0.95610 0.74516 0.89957 0.40617 0.63654 0.37563 0.00936 0.00853 0.00689 0.00739 0.00403 1.99750 0.65286 0.69582 0.69930 0.61130 0.50442 0.22409 0.22425 0.17496 0.01395 0.01061 0.01511 0.01283 0.00801 1.99750 0.65286 0.69112 0.68116 0.63414 0.50443 0.22218 0.21148 0.18965 0.01260 0.01055 0.01425 0.01454 0.00859 1.99696 0.65111 0.68526 0.70331 0.70769 0.57339 0.23951 0.31361 0.29249 0.00995 0.00642 0.00495 0.01066 0.00554 1.99696 0.65113 0.68517 0.70813 0.70299 0.57332 0.24246 0.32971 0.27336 0.00864 0.00725 0.00665 0.00995 0.00503 1.99690 0.64722 0.70768 0.70429 0.69006 0.57902 0.32179 0.30361 0.24569 0.01037 0.00579 0.00697 0.01226 0.00274 0.52980 0.34299 0.00269 0.00260 0.00598 0.52892 0.34832 0.00238 0.00658 0.00230 0.52982 0.34304 0.00286 0.00352 0.00489 0.52895 0.34836 0.00238 0.00658 0.00229 0.53016 0.33443 0.00673 0.00232 0.00215 0.52905 0.34900 0.00249 0.00668 0.00226 1.99658 0.65032 0.71348 0.69574 0.70369 0.59761 0.34655 0.27531 0.33506 0.00662 0.00395 0.00661 0.00966 0.00364 0.52791 0.34833 0.00288 0.00507 0.00395 0.52544 0.34313 0.00304 0.00225 0.00612 0.52470 0.33815 0.00708 0.00218 0.00248 1.99666 0.65131 0.71663 0.70005 0.69808 0.60099 0.34346 0.29723 0.30958 0.00756 0.00435 0.00545 0.01012 0.00322 0.52597 0.34238 0.00299 0.00236 0.00604 0.52545 0.34266 0.00264 0.00651 0.00265 0.52347 0.32943 0.00715 0.00215 0.00235 1.99658 0.65032 0.71373 0.68966 0.70951 0.59763 0.34707 0.26583 0.34412 0.00540 0.00409 0.00820 0.00890 0.00388 0.52544 0.34326 0.00325 0.00279 0.00537 0.52788 0.34834 0.00276 0.00377 0.00537 0.52471 0.33796 0.00701 0.00220 0.00252 1.99666 0.65132 0.71718 0.70846 0.68905 0.60105 0.34539 0.32106 0.28392 0.00723 0.00505 0.00581 0.00960 0.00300 0.52544 0.34262 0.00264 0.00698 0.00218 0.52595 0.34240 0.00316 0.00311 0.00512 0.52346 0.32932 0.00712 0.00223 0.00231 1.99667 0.64335 0.68278 0.70797 0.71545 0.62868 0.35089 0.35937 0.35430 0.00857 0.00037 0.00381 0.00188 0.00857 0.52311 0.36349 0.00452 0.00467 0.00269 0.51932 0.36068 0.00558 0.00375 0.00291 0.52333 0.36243 0.00240 0.00357 0.00614 1.99667 0.64339 0.68266 0.69561 0.72804 0.62840 0.35068 0.34766 0.36581 0.00568 0.00093 0.00621 0.00220 0.00816 0.51933 0.36074 0.00556 0.00351 0.00318 0.52312 0.36359 0.00452 0.00449 0.00288 0.52334 0.36249 0.00242 0.00459 0.00510 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 H C C C C H C H H B H H C N C C C C C H H H H H H C H H H C H H H C H H H C H H H C H H H C H H H 0.123433 -0.113785 -0.192818 -0.160252 0.067351 0.112409 -0.110714 0.124900 0.117271 0.136456 0.040143 0.134120 0.149787 -0.576740 0.154985 0.154968 -0.200855 -0.200758 -0.234388 0.115938 0.111500 0.115876 0.111441 0.124216 0.110524 -0.344821 0.111862 0.120021 0.125413 -0.344683 0.120259 0.120097 0.135448 -0.344924 0.119896 0.111878 0.125605 -0.344789 0.120143 0.120257 0.135572 -0.462656 0.101512 0.107754 0.102123 -0.462110 0.107673 0.101408 0.102055 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 10 13 14 15 16 17 18 19 26 30 34 38 42 46 C C C C C B C N C C C C C C C C C C C 0.009648 -0.080410 -0.035351 0.067351 0.006557 0.310719 0.149787 -0.576740 0.154985 0.154968 0.026584 0.026559 0.000352 0.012475 0.031121 0.012455 0.031182 -0.151267 -0.150974 0.00000 245.855 -10.098 242.792 3.423 -9.696 182.007 235.905 -2.227 241.136 2.049 -9.721 178.617 -113.3649 -7.3586 -6.1014 -3.2053 0.0003 0.0006 0.0006 55.7774 65.3135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -113.3526 55.7663 65.3108 99.8422 110.0085 128.7619 139.3431 169.5249 188.9073 192.3460 205.0370 220.2430 254.3878 256.6596 270.1269 292.1817 303.0051 311.0866 322.1891 322.6316 337.8600 366.2590 373.5150 381.1969 410.5573 423.5048 458.5631 485.8314 496.1727 498.2199 512.6323 546.1203 546.2147 581.3711 594.5900 630.8498 642.7621 660.2996 713.4760 768.9019 775.7286 783.0954 799.1850 810.9968 821.4348 856.6228 864.4349 882.5221 902.2683 912.6079 935.1678 946.0976 946.9090 954.3985 967.8523 984.3203 987.2043 1001.8768 1015.3083 1024.2899 1031.5889 1031.8979 1047.2429 1076.4514 1081.0477 1092.0908 1095.9055 1118.0826 1142.0342 1143.6466 1182.7369 1196.9547 1217.4303 1225.7463 1237.8249 1249.3976 1264.7810 1275.2025 1299.1036 1300.7668 1318.2151 1329.5665 1342.7050 1351.9362 1355.2564 1385.4612 1408.7033 1411.0015 1415.5187 1427.1224 1440.5735 1447.0533 1470.2088 1480.9684 1487.0897 1489.4684 1489.6339 1491.2340 1495.8242 1498.3764 1504.8221 1507.8994 1511.2328 1516.6135 1520.2292 1521.0177 1528.9467 1533.0511 1536.7282 1540.6318 1650.9170 1681.9757 3040.6617 3042.6206 3053.6479 3055.3034 3071.0305 3078.6402 3079.3511 3083.6683 3087.5356 3108.1491 3109.9441 3113.6176 3114.1727 3121.7011 3124.4228 3143.6585 3144.9085 3156.6585 3158.4353 3161.3770 3163.7046 3183.2831 3184.6490 3187.1409 3187.3766 3208.0771 3210.0597 3226.1522 3253.7879 2.0322 2.8532 3.4041 3.2164 2.8535 1.9691 2.2184 1.2365 1.2869 1.6226 1.8406 2.3127 2.4876 3.0763 1.5750 1.5190 1.8208 1.1715 2.0697 1.4491 2.3431 2.1080 2.6520 2.4331 2.5143 2.4584 1.8225 2.4552 3.1694 3.7550 2.0286 2.4474 3.2788 3.1821 2.3003 1.0599 3.3290 3.6350 4.1416 3.5358 1.5901 1.3276 2.1509 1.3083 2.5111 1.6696 1.3773 1.5104 2.2122 1.3525 1.9568 1.5049 1.5829 2.8946 1.6907 1.7331 1.3806 1.6795 1.2862 1.2747 1.5488 1.5508 2.4961 2.4846 1.8784 1.5543 1.8731 1.6107 1.4367 1.9693 2.0076 1.1082 2.4465 2.2731 3.0407 2.1031 3.1711 1.7909 1.9104 1.7824 2.7528 4.0287 1.3295 1.3396 1.2581 1.4762 1.6200 1.4928 1.3297 1.3285 1.2217 1.2339 1.0652 1.0492 1.0543 1.0845 2.0220 1.0560 1.0651 1.0816 1.0988 1.0511 1.0566 1.0699 1.0608 1.0896 1.0560 2.1226 1.1381 1.0730 6.0198 5.8880 1.0402 1.0403 1.0643 1.0648 1.0624 1.0382 1.0383 1.0401 1.0431 1.0975 1.0877 1.0952 1.0999 1.1027 1.0265 1.1000 1.0983 1.0993 1.0997 1.0999 1.0978 1.1021 1.1018 1.0878 1.1034 1.0961 1.0899 1.0963 1.0933 0.0154 0.0052 0.0086 0.0189 0.0203 0.0192 0.0254 0.0209 0.0271 0.0354 0.0456 0.0661 0.0948 0.1194 0.0677 0.0764 0.0985 0.0668 0.1266 0.0889 0.1576 0.1666 0.2180 0.2083 0.2497 0.2598 0.2258 0.3414 0.4597 0.5492 0.3141 0.4301 0.5764 0.6337 0.4792 0.2485 0.8103 0.9338 1.2422 1.2316 0.5637 0.4797 0.8094 0.5070 0.9983 0.7218 0.6064 0.6931 1.0611 0.6637 1.0083 0.7936 0.8362 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Gaussian 16 GINC-IRENE3533 ZOUBRITL TMP_Me-TS1 restart ES64L-G16RevC.01 24-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,ReadFC,TS,NoEigenTest) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.99959999999987 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NProcShared=64 Mem=60GB OldChk=TMP_Me-TS1_restart_DZ.chk Chk=TMP_Me-TS1_restart.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=3,11=1,18=20,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 TMP_Me-TS1 restart Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "TMP_Me-TS1_restart.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 9 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00341 0.00001 0.00118 0.00129 0.00185 0.00199 0.00384 0.00456 0.00518 0.00663 0.00740 0.00936 0.01332 0.01533 0.01768 0.01832 0.01863 0.02094 0.02195 0.02244 0.02456 0.02551 0.02558 0.02719 0.02879 0.03063 0.03244 0.03584 0.03765 0.03950 0.03964 0.04031 0.04207 0.04238 0.04408 0.04435 0.04577 0.04586 0.04623 0.04690 0.04725 0.04748 0.04796 0.04869 0.04911 0.05233 0.05351 0.05532 0.05731 0.06290 0.06347 0.06884 0.07010 0.07322 0.07342 0.07614 0.08371 0.08894 0.10466 0.10506 0.10856 0.11130 0.11173 0.11314 0.11841 0.11984 0.12015 0.12203 0.12238 0.12381 0.12653 0.12702 0.12730 0.13540 0.13917 0.14073 0.14246 0.14765 0.14799 0.15371 0.15489 0.15625 0.15902 0.16686 0.17187 0.17579 0.17962 0.18811 0.19320 0.19412 0.20232 0.20847 0.22376 0.22414 0.24403 0.25115 0.26223 0.26297 0.27121 0.27255 0.28202 0.28436 0.28995 0.29838 0.30666 0.32623 0.33344 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0.00000 0.00000 0.00000 0.00011 0.00001 0.00004 0.00010 -0.00000 0.00003 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00033 -0.00027 -0.00027 -0.00001 -0.00001 -0.00000 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00004 0.00002 0.00002 0.00002 -0.00852 0.00865 0.00866 0.00865 0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 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 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.05003 2.62303 2.62570 2.64548 2.05356 2.62330 2.04925 3.03769 2.65560 2.04325 2.63875 2.72774 3.04425 3.04419 1.59152 3.14830 2.73923 2.84814 2.84785 2.90600 2.91047 2.89775 2.90598 2.91057 2.89783 2.87310 2.06712 2.07272 2.87294 2.06707 2.07269 2.06652 2.06944 2.05662 2.06646 2.06058 2.06511 2.06008 2.06285 2.06649 2.05653 2.06063 2.06014 2.06516 2.06285 2.07058 2.07470 2.06557 2.07470 2.07056 2.06557 2.09753 2.09897 2.08668 2.13245 2.07452 2.07621 2.08677 2.10415 2.09226 2.05021 2.05008 2.18290 2.07891 2.10787 2.09640 1.93755 2.01215 2.01227 1.73284 1.73341 1.99052 1.62645 3.10271 2.10251 2.04706 2.13361 1.59196 1.83591 1.83682 2.01236 2.01210 2.07996 1.88773 2.01700 1.89532 1.91735 1.87533 1.86630 1.88756 2.01659 1.89596 1.91835 1.87454 1.86597 1.97940 1.88911 1.89200 1.93989 1.89503 1.86445 1.97997 1.88918 1.89142 1.94004 1.89482 1.86438 1.89623 1.92030 1.93458 1.92031 1.93457 1.85789 1.98207 1.89326 1.94351 1.87356 1.89571 1.87129 1.90070 1.94314 1.95487 1.88252 1.88773 1.89274 1.89340 1.98276 1.94307 1.87405 1.87110 1.89501 1.94321 1.90028 1.95512 1.88238 1.89305 1.88763 1.97012 1.87284 2.00552 1.85779 1.89087 1.85759 1.87288 1.97016 2.00533 1.85786 1.85753 1.89097 -3.14123 -0.00020 0.00060 -3.14156 3.14150 0.00004 -0.00033 3.14141 3.14054 -0.00050 -0.00049 -3.14152 3.14154 -0.00001 -0.00020 3.14144 3.14058 1.18795 -1.18918 -0.00161 -1.95425 1.95181 0.00014 3.14119 -3.14084 0.00020 0.00011 -3.14091 -3.14144 0.00072 0.00236 2.12760 -2.12333 2.97505 -1.26689 0.79473 0.90464 2.94588 -1.27568 -0.92151 1.11974 -3.10183 1.26655 -2.97524 -0.79491 -2.94581 -0.90442 1.27592 -1.12002 0.92137 3.10171 -3.10701 3.10555 1.06947 -1.14170 0.00019 1.87556 -1.87615 3.14123 -1.26658 1.26488 -1.18419 2.94205 0.84587 -2.90817 1.21806 -0.87812 0.86862 -1.28833 2.89868 1.18421 -2.94112 -0.84516 2.90858 -1.21676 0.87921 -0.86813 1.28972 -2.89750 -0.91737 -3.07845 1.18853 1.29857 -0.86251 -2.87871 -2.96037 1.16173 -0.85447 1.07645 -3.12536 -1.07011 -1.06487 1.01650 3.07175 -3.09481 -1.01343 1.04182 -3.08852 -1.01506 1.10754 -1.05049 1.02297 -3.13762 1.00716 3.08062 -1.07996 0.91678 3.07849 -1.18883 -1.29922 0.86250 2.87836 2.96002 -1.16145 0.85441 3.13568 -1.06498 1.08083 -1.00591 1.07662 -3.06075 1.02343 3.10596 -1.03141 1.01883 3.09190 -1.10440 -1.01892 1.05416 3.14104 -3.07717 -1.00409 1.08279 1.01828 3.12153 -1.11144 -3.13179 -1.02854 1.02167 -1.08591 1.01734 3.06755 -1.01815 -3.12139 1.11158 3.13130 1.02806 -1.02215 1.08553 -1.01771 -3.06792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000319 0.000046 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.447508e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 26 26 26 30 30 30 34 34 34 38 38 38 42 42 42 46 46 46 2 3 4 5 6 7 8 10 13 9 13 11 42 46 12 14 14 15 16 17 26 30 18 34 38 19 20 21 19 22 23 24 25 27 28 29 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 1.0848 1.3881 1.3895 1.3999 1.0867 1.3882 1.0844 1.6075 1.4053 1.0812 1.3964 1.4435 1.6109 1.6109 0.8422 1.6661 1.4495 1.5072 1.507 1.5378 1.5402 1.5334 1.5378 1.5402 1.5335 1.5204 1.0939 1.0968 1.5203 1.0938 1.0968 1.0936 1.0951 1.0883 1.0935 1.0904 1.0928 1.0901 1.0916 1.0935 1.0883 1.0904 1.0902 1.0928 1.0916 1.0957 1.0979 1.0931 1.0979 1.0957 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 42 10 11 5 5 7 12 12 12 13 13 15 14 14 14 17 17 26 14 14 14 18 18 34 15 15 15 19 19 20 16 16 16 19 19 22 17 17 17 18 18 24 15 15 15 27 27 28 15 15 15 31 31 32 16 16 16 35 35 36 16 16 16 39 39 40 10 10 10 43 43 44 10 10 10 47 47 48 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 46 46 46 46 46 46 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 42 46 42 46 46 12 14 7 14 14 13 15 16 15 16 16 17 26 30 26 30 30 18 34 38 34 38 38 19 20 21 20 21 21 19 22 23 22 23 23 18 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 47 48 49 48 49 49 120.1798 120.2624 119.5578 122.1808 118.8609 118.9583 119.5633 120.559 119.8777 117.4675 117.4608 125.0716 119.113 120.7725 120.1145 111.0141 115.287 115.2963 99.28 99.3191 114.0486 93.1903 177.7757 120.4648 117.2885 122.2467 91.2131 105.1903 105.2409 115.3 115.2847 119.173 108.1592 115.5653 108.5941 109.8561 107.4483 106.9309 108.1494 115.5425 108.6305 109.9133 107.403 106.9124 113.4113 108.2378 108.4036 111.1476 108.577 106.825 113.4438 108.2422 108.3706 111.1558 108.5655 106.8212 108.6459 110.0252 110.8435 110.0257 110.8426 106.4493 113.5642 108.476 111.355 107.3469 108.6163 107.2169 108.9018 111.3338 112.0058 107.8604 108.1591 108.4461 108.4838 113.6037 111.3299 107.3754 107.206 108.5762 111.3378 108.8785 112.0201 107.8527 108.4638 108.1531 112.8796 107.3052 114.9076 106.4434 108.3389 106.432 107.3081 112.8817 114.8971 106.4477 106.4284 108.3445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 42 46 5 5 5 11 11 11 46 46 46 5 5 5 11 11 11 42 42 42 10 11 11 11 5 5 5 7 7 7 12 12 12 13 13 13 16 16 16 12 12 12 13 13 13 15 15 15 14 14 14 26 26 26 30 30 30 14 14 14 17 17 17 30 30 30 14 14 14 17 17 17 26 26 26 14 14 14 34 34 34 38 38 38 14 14 14 18 18 18 38 38 38 14 14 14 18 18 18 34 34 34 15 15 15 20 20 20 21 21 21 16 16 16 22 22 22 23 23 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 42 42 42 42 42 42 42 42 42 46 46 46 46 46 46 46 46 46 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 18 18 18 18 18 18 18 18 18 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 42 46 11 42 46 7 14 7 14 5 14 5 14 12 12 12 43 44 45 43 44 45 43 44 45 47 48 49 47 48 49 47 48 49 14 13 15 16 12 15 16 12 15 16 17 26 30 17 26 30 17 26 30 18 34 38 18 34 38 18 34 38 19 20 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175.9973 -177.3206 -58.0663 59.6907 -176.9595 -58.1589 63.4571 -60.1887 58.6118 -179.7721 57.7062 176.5068 -61.8772 52.5272 176.3844 -68.1152 -74.4403 49.4169 164.9173 169.5962 -66.5465 48.9538 179.6615 -61.0181 61.9277 -57.6337 61.6867 -175.3675 58.6387 177.9591 -59.0952 58.3731 177.1518 -63.2788 -58.3809 60.3978 179.9673 -176.3098 -57.5311 62.0384 58.3432 178.8505 -63.6811 -179.4385 -58.9312 58.5372 -62.218 58.2893 175.7577 -58.3356 -178.8427 63.6892 179.4104 58.9033 -58.5649 62.1967 -58.3104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 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 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 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 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 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 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 49 49 49 1.00e+00 60 F 0.000000 1.086003 0.000000 2.151741 1.390140 0.000000 2.153722 1.391058 2.402772 0.000000 3.423237 2.445062 1.401808 2.824119 0.000000 2.461117 2.139070 1.087991 3.382773 2.149947 0.000000 3.391117 2.403437 2.761982 1.390388 2.435949 3.849918 0.000000 2.491389 2.156567 3.392175 1.085620 3.909701 4.284260 2.148071 0.000000 4.280954 3.380900 3.844969 2.138733 3.416402 4.932880 1.083004 2.458639 0.000000 4.718421 3.879975 2.567426 4.427701 1.607155 2.699279 3.953495 5.513138 4.834753 0.000000 5.927735 4.976525 3.806667 5.200916 2.532083 4.121759 4.362259 6.261146 5.002696 1.459195 0.000000 5.591123 4.575527 3.560806 4.611047 2.178325 4.086217 3.651195 5.641067 4.218845 1.704396 0.827797 0.000000 3.879841 2.793875 2.401494 2.426074 1.408128 3.389317 1.399355 3.406574 2.155506 2.683232 2.963065 2.261785 0.000000 5.329151 4.243299 3.717041 3.765338 2.442846 4.589294 2.493949 4.639629 2.727815 3.012048 2.538216 1.711001 1.449752 0.000000 6.133223 5.078664 4.647301 4.486327 3.456091 5.503563 3.217630 5.239151 3.185678 3.907829 3.261931 2.557774 2.496716 1.505803 0.000000 6.132012 5.077626 4.647301 4.484839 3.456639 5.503840 3.216349 5.237247 3.184161 3.909018 3.268390 2.558034 2.496565 1.505705 2.599827 0.000000 7.567558 6.498632 5.912181 5.958720 4.595046 6.671814 4.648140 6.722489 4.538379 4.605225 3.514136 3.002284 3.792972 2.468003 1.539483 2.965588 0.000000 7.566622 6.497842 5.912226 5.957547 4.595471 6.672132 4.647133 6.720937 4.537110 4.606324 3.519971 3.002550 3.792780 2.467749 2.965120 1.539490 2.470667 0.000000 8.196926 7.112392 6.598958 6.449918 5.266539 7.408223 5.070656 7.146022 4.790649 5.325787 4.161690 3.624864 4.328419 2.898205 2.558366 2.558700 1.521867 1.521792 0.000000 8.248479 7.206018 6.690462 6.610603 5.437930 7.449933 5.332437 7.298759 5.124612 5.474956 4.427495 3.968165 4.618935 3.412008 2.151466 3.977998 1.095145 3.440512 2.172481 0.000000 7.709676 6.655864 5.858284 6.335889 4.498391 6.471857 5.106035 7.208329 5.203059 4.131150 2.876319 2.599099 4.016255 2.753727 2.154877 3.325063 1.098051 2.701700 2.140800 1.760866 0.000000 8.247162 7.204953 6.690620 6.609016 5.438614 7.450466 5.331174 7.296571 5.122994 5.476480 4.435406 3.968434 4.618820 3.411819 3.977613 2.151523 3.440535 1.095124 2.172449 4.305674 3.703900 0.000000 7.708551 6.654878 5.858107 6.334575 4.498584 6.471973 5.104898 7.206684 5.201749 4.132143 2.883180 2.599119 4.015825 2.753219 3.324441 2.154569 2.701383 1.098027 2.140589 3.703721 2.465989 1.760763 0.000000 9.226343 8.140359 7.546120 7.526741 6.179659 8.294505 6.153126 8.238213 5.884355 6.033583 4.732666 4.339841 5.347041 3.899857 3.500400 3.500638 2.158473 2.158427 1.094717 2.503579 2.463809 2.503421 2.463700 0.000000 8.358089 7.292130 6.979827 6.442598 5.737418 7.882813 5.055202 6.995073 4.549412 6.057348 5.033661 4.398385 4.602277 3.294580 2.848700 2.849094 2.169032 2.168902 1.096402 2.516916 3.061444 2.516968 3.061238 1.755352 0.000000 6.376959 5.391134 5.347076 4.468147 4.401965 6.320379 3.244701 4.934822 2.763597 5.213997 4.751038 4.001308 3.187273 2.577860 1.541843 3.336499 2.521839 3.831081 3.176415 2.648241 3.451566 4.637956 4.495957 4.127800 2.898601 0.000000 6.881540 5.893451 5.933779 4.833893 4.974504 6.952706 3.556148 5.194529 2.827095 5.819488 5.269416 4.484242 3.638050 2.903011 2.214770 3.148166 2.822547 3.566616 2.922892 3.004763 3.864976 4.161281 4.436405 3.869766 2.314628 1.089880 0.000000 7.180353 6.233990 6.167979 5.356976 5.237881 7.088165 4.226878 5.773547 3.761825 5.916067 5.374215 4.701966 4.141563 3.492555 2.158032 4.290280 2.720848 4.524008 3.552995 2.386588 3.639119 5.335199 5.126479 4.316482 3.251151 1.094512 1.759770 0.000000 5.580451 4.668988 4.849039 3.664243 4.152687 5.854345 2.625567 4.017151 2.133972 5.229699 5.070293 4.312549 2.953408 2.873229 2.188477 3.769420 3.481831 4.590400 4.166126 3.655857 4.294793 5.381753 5.232127 5.165054 3.882778 1.091592 1.770802 1.760249 0.000000 5.880982 4.917978 4.357059 4.621997 3.329790 5.044648 3.658379 5.432258 3.922887 3.601389 3.222610 2.756624 2.871887 2.469910 1.535076 3.874825 2.477678 4.262301 3.859127 2.739058 2.593602 5.335252 4.327908 4.627430 4.273334 2.471593 3.458099 2.666366 2.711573 0.000000 6.748533 5.834337 5.355902 5.472021 4.403396 6.012783 4.534241 6.179362 4.645222 4.611473 4.140970 3.743152 3.908262 3.417750 2.155604 4.711067 2.691963 4.890961 4.165138 2.495110 2.881645 5.940171 4.994573 4.793289 4.490809 2.661680 3.674246 2.387092 3.000221 1.093858 0.000000 6.079311 5.134939 4.296481 5.099208 3.194877 4.797694 4.211888 6.023268 4.654883 2.972759 2.489521 2.278429 3.143029 2.713686 2.182987 4.067241 2.712393 4.306874 4.083827 3.109269 2.361741 5.401082 4.092341 4.719441 4.732353 3.445003 4.338931 3.664509 3.740870 1.091551 1.766296 0.000000 4.981065 4.087824 3.684612 3.844857 2.944526 4.394683 3.123357 4.620213 3.527511 3.563634 3.626344 3.148675 2.588150 2.764737 2.192423 4.249462 3.455702 4.953193 4.717400 3.738608 3.628874 5.993584 5.072993 5.580558 5.016154 2.742860 3.769167 3.048823 2.527088 1.092465 1.770566 1.771234 0.000000 6.374308 5.388793 5.346131 4.465182 4.401811 6.319743 3.242228 4.931161 2.760695 5.214678 4.756692 4.001444 3.186510 2.577803 3.337075 1.541925 3.832643 2.522549 3.178046 4.639521 4.497417 2.649125 3.451837 4.129380 2.900596 3.368202 2.770721 4.360589 3.659787 4.744209 5.460735 5.208217 4.968700 0.000000 7.183058 6.236683 6.172013 5.358376 5.241655 7.092832 4.227764 5.774015 3.761115 5.920008 5.382990 4.702925 4.143673 3.492537 4.288080 2.158133 4.520624 2.717602 3.548142 5.331010 5.123901 2.382932 3.636909 4.311049 3.245405 4.356857 3.640267 5.284874 4.716488 5.730779 6.431401 6.113326 6.020529 1.094529 0.000000 6.871021 5.883410 5.926086 4.822545 4.968641 6.945680 3.545446 5.182086 2.814894 5.816516 5.271366 4.482786 3.631012 2.899624 3.145670 2.215276 3.569697 2.828366 2.929946 4.164246 4.439585 3.012959 3.869689 3.878116 2.322944 2.765113 1.921992 3.641050 3.171971 4.614975 5.144360 5.245991 4.895031 1.089849 1.759971 0.000000 5.579336 4.668591 4.849405 3.664700 4.154128 5.854281 2.628203 4.017163 2.138753 5.230672 5.076257 4.313676 2.956248 2.876821 3.776286 2.188363 4.596437 3.481932 4.170241 5.388896 5.236797 3.654160 4.293708 5.168365 3.888382 3.669152 3.189666 4.727717 3.633032 5.005865 5.791666 5.519177 4.992062 1.091599 1.760096 1.770460 0.000000 5.880153 4.917482 4.358313 4.620881 3.331864 5.046316 3.657715 5.430451 3.921915 3.604145 3.234585 2.757018 2.872792 2.470257 3.875058 1.535101 4.262303 2.477088 3.858844 5.335267 4.327873 2.738337 2.592387 4.626797 4.273384 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0.174668 -0.565506 0.200487 0.165312 0.221287 -0.474482 0.195477 0.137321 0.175314 -0.565972 0.165490 0.200681 0.221373 -0.501379 0.170861 0.166395 0.140374 -0.501544 0.166501 0.170682 0.140399 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 68 69 70 71 72 73 74 75 76 77 O O O O O V V V V V -0.378468 -0.366699 -0.324112 -0.310892 -0.309905 0.037937 0.045588 0.047524 0.047673 0.057588 1.139409 1.379919 1.178081 1.749031 1.218656 0.148612 0.130412 0.130187 0.322556 1.058727 7.417632736631D+02 2.1448 -3.2712 0.5567 3.9511 -94.0263 -126.5966 -123.8477 -16.3615 3.3368 -0.0515 20.7972 -11.7730 -9.0242 -16.3615 3.3368 -0.0515 -1618.4907 -81.1400 -36.6689 -646.1228 -97.6139 4.2514 -615.2701 -31.1441 -15.1866 2.8722 -19778.9397 -2587.4145 -1487.4361 -294.4856 -188.9527 -37.8526 72.6759 -253.4609 95.8967 -4123.0251 -3781.2623 -704.9484 47.6673 -102.8183 -42.0141 0 -745.4350924 7.581E-9 1.213E-6 15.4622266,-8.752969,-6.7092576,-12.164386,2.4808246,-0.0382694 C01 [X(C17H30B1N1)] 0.8438298 -1.2870001 0.2190156 0.000000186 0.000001896 0.000000682 0.000000229 0.000001285 0.000000676 0.000000605 0.000001070 0.000000078 -0.000000533 0.000001701 0.000000732 -0.000000072 -0.000000118 -0.000000490 0.000000815 0.000001185 -0.000000069 -0.000000286 0.000001012 0.000000566 -0.000000697 0.000001711 0.000001120 -0.000000773 0.000000721 0.000000924 0.000000028 -0.000000384 -0.000000540 0.000004947 -0.000000489 -0.000004630 -0.000004258 0.000000551 0.000007058 -0.000000262 0.000002064 0.000000409 0.000002229 -0.000001533 -0.000002542 -0.000000146 0.000000283 0.000000042 -0.000000817 -0.000000704 0.000000164 -0.000000101 -0.000000463 -0.000000178 -0.000000603 -0.000001168 -0.000000093 -0.000000474 -0.000001183 -0.000000235 0.000000017 -0.000000508 -0.000000226 0.000000349 -0.000000759 -0.000000505 -0.000000987 -0.000001577 -0.000000114 -0.000000159 -0.000001354 -0.000000418 -0.000000485 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AuxInfo=1/0/N:26,30,34,38,42,46,2,4,19,3,7,17,18,5,13,15,16,10,14;12/E:(1,2,3,4)(5,6)(12,13)(16,17);/CRV:7.3,8.3,10.3,11.3,14.3,15.3,18.4;/rA:49nHC3C3C3C3HC3HHB4HH0C3NCCCCCHHHHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s5s7;s13;s14;s14;s15;s16;s17s18;s17;s17;s18;s18;s19;s19;s15;s26;s26;s26;s15;s30;s30;s30;s16;s34;s34;s34;s16;s38;s38;s38;s10;s42;s42;s42;s10;s46;s46;s46;/rC:.3777,.6901,-.0989;1.4381,.4701,-.0349;2.3712,1.4898,-.1621;1.8713,-.8333,.1752;3.749,1.2533,-.0868;2.0198,2.5049,-.3261;3.2316,-1.0984,.2546;1.1564,-1.6423,.277;3.5607,-2.1153,.4183;4.7283,2.5173,-.2511;6.1115,2.1172,-.1492;5.9172,1.306,-.0333;4.1685,-.071,.1259;5.5958,-.3117,.2027;6.1234,-.6223,1.5799;6.1954,-1.0127,-.989;7.6569,-.5143,1.5413;7.7253,-.8858,-.8997;8.2931,-1.341,.4352;8.0453,-.8025,2.5224;7.9262,.5382,1.3899;8.1646,-1.4489,-1.7282;7.9945,.1664,-1.0531;9.3785,-1.208,.4453;8.11,-2.4091,.5926;5.7097,-1.9888,2.1576;6.0622,-2.8343,1.57;6.1386,-2.086,3.1588;4.6269,-2.0644,2.2616;5.6115,.4471,2.5523;6.035,.2578,3.5418;5.9201,1.4456,2.242;4.5235,.4334,2.6397;5.8007,-2.4919,-1.1574;6.2914,-2.8819,-2.0535;6.1019,-3.1211,-.322;4.7258,-2.6013,-1.3047;5.7483,-.284,-2.2621;6.052,.7629,-2.2473;6.2217,-.758,-3.1255;4.6664,-.3283,-2.4005;4.6782,3.5876,.9519;5.4716,4.3403,.8857;3.7274,4.1299,.8671;4.6984,3.1539,1.955;4.756,3.1804,-1.7189;3.8066,3.7149,-1.8539;5.5508,3.9257,-1.8348;4.8296,2.4678,-2.5445; Gaussian 16 GINC-IRENE3533 ZOUBRITL TMP_Me-TS1 restart ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.99959999999987 AuxInfo=1/0/N:26,30,34,38,42,46,2,4,19,3,7,17,18,5,13,15,16,10,14;12/E:(1,2,3,4)(5,6)(12,13)(16,17);/CRV:7.3,8.3,10.3,11.3,14.3,15.3,18.4;/rA:49nHC3C3C3C3HC3HHB4HH0C3NCCCCCHHHHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s5s7;s13;s14;s14;s15;s16;s17s18;s17;s17;s18;s18;s19;s19;s15;s26;s26;s26;s15;s30;s30;s30;s16;s34;s34;s34;s16;s38;s38;s38;s10;s42;s42;s42;s10;s46;s46;s46;/rC:.3777,.6901,-.0989;1.4381,.4701,-.0349;2.3712,1.4898,-.1621;1.8713,-.8333,.1752;3.749,1.2533,-.0868;2.0198,2.5049,-.3261;3.2316,-1.0984,.2546;1.1564,-1.6423,.277;3.5607,-2.1153,.4183;4.7283,2.5173,-.2511;6.1115,2.1172,-.1492;5.9172,1.306,-.0333;4.1685,-.071,.1259;5.5958,-.3117,.2027;6.1234,-.6223,1.5799;6.1954,-1.0127,-.989;7.6569,-.5143,1.5413;7.7253,-.8858,-.8997;8.2931,-1.341,.4352;8.0453,-.8025,2.5224;7.9262,.5382,1.3899;8.1646,-1.4489,-1.7282;7.9945,.1664,-1.0531;9.3785,-1.208,.4453;8.11,-2.4091,.5926;5.7097,-1.9888,2.1576;6.0622,-2.8343,1.57;6.1386,-2.086,3.1588;4.6269,-2.0644,2.2616;5.6115,.4471,2.5523;6.035,.2578,3.5418;5.9201,1.4456,2.242;4.5235,.4334,2.6397;5.8007,-2.4919,-1.1574;6.2914,-2.8819,-2.0535;6.1019,-3.1211,-.322;4.7258,-2.6013,-1.3047;5.7483,-.284,-2.2621;6.052,.7629,-2.2473;6.2217,-.758,-3.1255;4.6664,-.3283,-2.4005;4.6782,3.5876,.9519;5.4716,4.3403,.8857;3.7274,4.1299,.8671;4.6984,3.1539,1.955;4.756,3.1804,-1.7189;3.8066,3.7149,-1.8539;5.5508,3.9257,-1.8348;4.8296,2.4678,-2.5445; TMP_Me-TS1 restart Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 26 26 26 30 30 30 34 34 34 38 38 38 42 42 42 46 46 46 2 3 4 5 6 7 8 10 13 9 13 11 42 46 12 14 14 15 16 17 26 30 18 34 38 19 20 21 19 22 23 24 25 27 28 29 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 1.0848 1.3881 1.3895 1.3999 1.0867 1.3882 1.0844 1.6075 1.4053 1.0812 1.3964 1.4435 1.6109 1.6109 0.8422 1.6661 1.4495 1.5072 1.507 1.5378 1.5402 1.5334 1.5378 1.5402 1.5335 1.5204 1.0939 1.0968 1.5203 1.0938 1.0968 1.0936 1.0951 1.0883 1.0935 1.0904 1.0928 1.0901 1.0916 1.0935 1.0883 1.0904 1.0902 1.0928 1.0916 1.0957 1.0979 1.0931 1.0979 1.0957 1.0931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 42 10 11 5 5 7 12 12 12 13 13 15 14 14 14 17 17 26 14 14 14 18 18 34 15 15 15 19 19 20 16 16 16 19 19 22 17 17 17 18 18 24 15 15 15 27 27 28 15 15 15 31 31 32 16 16 16 35 35 36 16 16 16 39 39 40 10 10 10 43 43 44 10 10 10 47 47 48 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 46 46 46 46 46 46 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 42 46 42 46 46 12 14 7 14 14 13 15 16 15 16 16 17 26 30 26 30 30 18 34 38 34 38 38 19 20 21 20 21 21 19 22 23 22 23 23 18 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 47 48 49 48 49 49 120.1798 120.2624 119.5578 122.1808 118.8609 118.9583 119.5633 120.559 119.8777 117.4675 117.4608 125.0716 119.113 120.7725 120.1145 111.0141 115.287 115.2963 99.28 99.3191 114.0486 93.1903 177.7757 120.4648 117.2885 122.2467 91.2131 105.1903 105.2409 115.3 115.2847 119.173 108.1592 115.5653 108.5941 109.8561 107.4483 106.9309 108.1494 115.5425 108.6305 109.9133 107.403 106.9124 113.4113 108.2378 108.4036 111.1476 108.577 106.825 113.4438 108.2422 108.3706 111.1558 108.5655 106.8212 108.6459 110.0252 110.8435 110.0257 110.8426 106.4493 113.5642 108.476 111.355 107.3469 108.6163 107.2169 108.9018 111.3338 112.0058 107.8604 108.1591 108.4461 108.4838 113.6037 111.3299 107.3754 107.206 108.5762 111.3378 108.8785 112.0201 107.8527 108.4638 108.1531 112.8796 107.3052 114.9076 106.4434 108.3389 106.432 107.3081 112.8817 114.8971 106.4477 106.4284 108.3445 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 42 46 5 5 5 11 11 11 46 46 46 5 5 5 11 11 11 42 42 42 10 11 11 11 5 5 5 7 7 7 12 12 12 13 13 13 16 16 16 12 12 12 13 13 13 15 15 15 14 14 14 26 26 26 30 30 30 14 14 14 17 17 17 30 30 30 14 14 14 17 17 17 26 26 26 14 14 14 34 34 34 38 38 38 14 14 14 18 18 18 38 38 38 14 14 14 18 18 18 34 34 34 15 15 15 20 20 20 21 21 21 16 16 16 22 22 22 23 23 23 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 42 42 42 42 42 42 42 42 42 46 46 46 46 46 46 46 46 46 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 18 18 18 18 18 18 18 18 18 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 42 46 11 42 46 7 14 7 14 5 14 5 14 12 12 12 43 44 45 43 44 45 43 44 45 47 48 49 47 48 49 47 48 49 14 13 15 16 12 15 16 12 15 16 17 26 30 17 26 30 17 26 30 18 34 38 18 34 38 18 34 38 19 20 21 19 20 21 19 20 21 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 19 22 23 19 22 23 19 22 23 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 18 24 25 18 24 25 18 24 25 17 24 25 17 24 25 17 24 25 -179.979 -0.0112 0.0344 -179.9978 179.9944 0.0024 -0.019 179.989 179.9406 -0.0282 -0.0272 -179.996 179.9967 -0.001 -0.0113 179.991 179.9357 68.0637 -68.1374 -0.0981 -111.9701 111.8288 0.0075 179.9763 -179.9587 0.0101 0.0067 -179.9606 -179.991 0.0418 0.1542 121.9182 -121.6423 170.4584 -72.5868 45.535 51.8349 168.7897 -73.0885 -52.7961 64.1587 -177.7194 72.5678 -170.4692 -45.5452 -168.78 -51.817 73.1071 -64.1736 52.7894 177.7135 -177.5306 177.4388 60.7798 -65.9102 0.0092 107.4608 -107.4964 179.9774 -72.571 72.4718 -67.8477 168.568 48.466 -166.6259 69.7899 -50.3121 49.7682 -73.816 166.082 67.85 -168.5144 -48.4243 166.6491 -69.7153 50.3748 -49.7397 73.896 -166.014 -52.5612 -176.3822 68.098 74.4029 -49.4181 -164.9379 -169.6166 66.5624 -48.9574 61.6748 -179.0709 -61.3139 -61.0139 58.2403 175.9973 -177.3206 -58.0663 59.6907 -176.9595 -58.1589 63.4571 -60.1887 58.6118 -179.7721 57.7062 176.5068 -61.8772 52.5272 176.3844 -68.1152 -74.4403 49.4169 164.9173 169.5962 -66.5465 48.9538 179.6615 -61.0181 61.9277 -57.6337 61.6867 -175.3675 58.6387 177.9591 -59.0952 58.3731 177.1518 -63.2788 -58.3809 60.3978 179.9673 -176.3098 -57.5311 62.0384 58.3432 178.8505 -63.6811 -179.4385 -58.9312 58.5372 -62.218 58.2893 175.7577 -58.3356 -178.8427 63.6892 179.4104 58.9033 -58.5649 62.1967 -58.3104 -175.7785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.00415 0.00001 0.00110 0.00130 0.00172 0.00192 0.00386 0.00451 0.00525 0.00651 0.00745 0.00968 0.01315 0.01718 0.01760 0.01790 0.01897 0.02045 0.02182 0.02241 0.02421 0.02549 0.02563 0.02695 0.02924 0.03178 0.03304 0.03603 0.03701 0.03888 0.03903 0.03964 0.04131 0.04172 0.04333 0.04483 0.04502 0.04526 0.04560 0.04602 0.04648 0.04659 0.04764 0.04815 0.04845 0.05197 0.05300 0.05472 0.05730 0.06202 0.06244 0.06855 0.06897 0.07229 0.07235 0.07522 0.08274 0.08806 0.10295 0.10423 0.10565 0.10859 0.11004 0.11193 0.11660 0.11795 0.11806 0.12009 0.12020 0.12238 0.12437 0.12490 0.12549 0.13402 0.13794 0.13929 0.14071 0.14661 0.14669 0.15157 0.15333 0.15491 0.15801 0.16453 0.17069 0.17391 0.17750 0.18641 0.19163 0.19367 0.19950 0.20538 0.21706 0.22079 0.24137 0.24916 0.25642 0.25992 0.26875 0.27015 0.27983 0.28181 0.28445 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A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 2.05003 2.62303 2.62570 2.64548 2.05356 2.62330 2.04925 3.03769 2.65561 2.04325 2.63875 2.72776 3.04425 3.04418 1.59148 3.14844 2.73922 2.84813 2.84785 2.90600 2.91047 2.89775 2.90598 2.91057 2.89783 2.87310 2.06712 2.07272 2.87294 2.06707 2.07269 2.06652 2.06944 2.05662 2.06646 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1.87533 1.86630 1.88756 2.01659 1.89596 1.91835 1.87454 1.86597 1.97940 1.88911 1.89200 1.93989 1.89503 1.86445 1.97997 1.88918 1.89142 1.94004 1.89482 1.86438 1.89623 1.92030 1.93458 1.92031 1.93457 1.85789 1.98207 1.89326 1.94351 1.87356 1.89571 1.87129 1.90070 1.94314 1.95487 1.88252 1.88773 1.89274 1.89340 1.98276 1.94307 1.87405 1.87110 1.89501 1.94321 1.90029 1.95512 1.88238 1.89305 1.88763 1.97012 1.87283 2.00552 1.85779 1.89087 1.85759 1.87288 1.97016 2.00533 1.85786 1.85753 1.89097 -3.14123 -0.00020 0.00060 -3.14156 3.14150 0.00004 -0.00033 3.14141 3.14054 -0.00050 -0.00049 -3.14152 3.14154 -0.00002 -0.00020 3.14144 3.14056 1.18794 -1.18918 -0.00163 -1.95425 1.95180 0.00014 3.14119 -3.14085 0.00020 0.00011 -3.14091 -3.14144 0.00072 0.00241 2.12765 -2.12329 2.97506 -1.26688 0.79474 0.90465 2.94590 -1.27567 -0.92150 1.11975 -3.10182 1.26654 -2.97525 -0.79492 -2.94580 -0.90442 1.27592 -1.12003 0.92136 3.10170 -3.10582 3.10433 1.06826 -1.14291 0.00019 1.87556 -1.87615 3.14123 -1.26659 1.26489 -1.18419 2.94204 0.84587 -2.90817 1.21806 -0.87811 0.86862 -1.28833 2.89868 1.18422 -2.94112 -0.84515 2.90858 -1.21676 0.87920 -0.86812 1.28972 -2.89750 -0.91737 -3.07845 1.18853 1.29857 -0.86251 -2.87871 -2.96037 1.16173 -0.85447 1.07644 -3.12537 -1.07012 -1.06488 1.01650 3.07174 -3.09482 -1.01344 1.04181 -3.08852 -1.01506 1.10754 -1.05049 1.02297 -3.13762 1.00716 3.08062 -1.07996 0.91677 3.07849 -1.18883 -1.29922 0.86250 2.87836 2.96002 -1.16145 0.85441 3.13568 -1.06497 1.08083 -1.00591 1.07663 -3.06075 1.02343 3.10596 -1.03141 1.01882 3.09190 -1.10441 -1.01892 1.05415 3.14103 -3.07718 -1.00410 1.08278 1.01828 3.12153 -1.11145 -3.13179 -1.02854 1.02167 -1.08591 1.01734 3.06755 -1.01815 -3.12139 1.11159 3.13130 1.02806 -1.02215 1.08554 -1.01771 -3.06791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000267 0.000040 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.288438e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 26 26 26 30 30 30 34 34 34 38 38 38 42 42 42 46 46 46 2 3 4 5 6 7 8 10 13 9 13 11 42 46 12 14 14 15 16 17 26 30 18 34 38 19 20 21 19 22 23 24 25 27 28 29 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 1.0848 1.3881 1.3895 1.3999 1.0867 1.3882 1.0844 1.6075 1.4053 1.0812 1.3964 1.4435 1.6109 1.6109 0.8422 1.6661 1.4495 1.5072 1.507 1.5378 1.5402 1.5334 1.5378 1.5402 1.5335 1.5204 1.0939 1.0968 1.5203 1.0938 1.0968 1.0936 1.0951 1.0883 1.0935 1.0904 1.0928 1.0901 1.0916 1.0935 1.0883 1.0904 1.0902 1.0928 1.0916 1.0957 1.0979 1.0931 1.0979 1.0957 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 42 10 11 5 5 7 12 12 12 13 13 15 14 14 14 17 17 26 14 14 14 18 18 34 15 15 15 19 19 20 16 16 16 19 19 22 17 17 17 18 18 24 15 15 15 27 27 28 15 15 15 31 31 32 16 16 16 35 35 36 16 16 16 39 39 40 10 10 10 43 43 44 10 10 10 47 47 48 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 46 46 46 46 46 46 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 42 46 42 46 46 12 14 7 14 14 13 15 16 15 16 16 17 26 30 26 30 30 18 34 38 34 38 38 19 20 21 20 21 21 19 22 23 22 23 23 18 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 47 48 49 48 49 49 120.1798 120.2624 119.5578 122.1808 118.8609 118.9583 119.5633 120.559 119.8777 117.4675 117.4608 125.0716 119.113 120.7725 120.1145 111.0141 115.287 115.2963 99.28 99.3191 114.0486 93.1903 177.7757 120.4648 117.2885 122.2467 91.2131 105.1903 105.2409 115.3 115.2847 119.173 108.1592 115.5653 108.5941 109.8561 107.4483 106.9309 108.1494 115.5425 108.6305 109.9133 107.403 106.9124 113.4113 108.2378 108.4036 111.1476 108.577 106.825 113.4438 108.2422 108.3706 111.1558 108.5655 106.8212 108.6459 110.0252 110.8435 110.0257 110.8426 106.4493 113.5642 108.476 111.355 107.3469 108.6163 107.2169 108.9018 111.3338 112.0058 107.8604 108.1591 108.4461 108.4838 113.6037 111.3299 107.3754 107.206 108.5762 111.3378 108.8785 112.0201 107.8527 108.4638 108.1531 112.8796 107.3052 114.9076 106.4434 108.3389 106.432 107.3081 112.8817 114.8971 106.4477 106.4284 108.3445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 42 46 5 5 5 11 11 11 46 46 46 5 5 5 11 11 11 42 42 42 10 11 11 11 5 5 5 7 7 7 12 12 12 13 13 13 16 16 16 12 12 12 13 13 13 15 15 15 14 14 14 26 26 26 30 30 30 14 14 14 17 17 17 30 30 30 14 14 14 17 17 17 26 26 26 14 14 14 34 34 34 38 38 38 14 14 14 18 18 18 38 38 38 14 14 14 18 18 18 34 34 34 15 15 15 20 20 20 21 21 21 16 16 16 22 22 22 23 23 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 42 42 42 42 42 42 42 42 42 46 46 46 46 46 46 46 46 46 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 18 18 18 18 18 18 18 18 18 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 42 46 11 42 46 7 14 7 14 5 14 5 14 12 12 12 43 44 45 43 44 45 43 44 45 47 48 49 47 48 49 47 48 49 14 13 15 16 12 15 16 12 15 16 17 26 30 17 26 30 17 26 30 18 34 38 18 34 38 18 34 38 19 20 21 19 20 21 19 20 21 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 19 22 23 19 22 23 19 22 23 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 18 24 25 18 24 25 18 24 25 17 24 25 17 24 25 17 24 -179.979 -0.0112 0.0344 -179.9978 179.9944 0.0024 -0.019 179.989 179.9406 -0.0282 -0.0272 -179.996 179.9967 -0.001 -0.0113 179.991 179.9357 68.0637 -68.1374 -0.0981 -111.9701 111.8288 0.0075 179.9763 -179.9587 0.0101 0.0067 -179.9606 -179.991 0.0418 0.1542 121.9182 -121.6423 170.4584 -72.5868 45.535 51.8349 168.7897 -73.0885 -52.7961 64.1587 -177.7194 72.5678 -170.4692 -45.5452 -168.78 -51.817 73.1071 -64.1736 52.7894 177.7135 -177.5306 177.4388 60.7798 -65.9102 0.0092 107.4608 -107.4964 179.9774 -72.571 72.4718 -67.8477 168.568 48.466 -166.6259 69.7899 -50.3121 49.7682 -73.816 166.082 67.85 -168.5144 -48.4243 166.6491 -69.7153 50.3748 -49.7397 73.896 -166.014 -52.5612 -176.3822 68.098 74.4029 -49.4181 -164.9379 -169.6166 66.5624 -48.9574 61.6748 -179.0709 -61.3139 -61.0139 58.2403 175.9973 -177.3206 -58.0663 59.6907 -176.9595 -58.1589 63.4571 -60.1887 58.6118 -179.7721 57.7062 176.5068 -61.8772 52.5272 176.3844 -68.1152 -74.4403 49.4169 164.9173 169.5962 -66.5465 48.9538 179.6615 -61.0181 61.9277 -57.6337 61.6867 -175.3675 58.6387 177.9591 -59.0952 58.3731 177.1518 -63.2788 -58.3809 60.3978 179.9673 -176.3098 -57.5311 62.0384 58.3432 178.8505 -63.6811 -179.4385 -58.9312 58.5372 -62.218 58.2893 175.7577 -58.3356 -178.8427 63.6892 179.4104 58.9033 -58.5649 62.1967 -58.3104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.084832 0.000000 2.148842 1.388050 0.000000 2.150982 1.389458 2.400016 0.000000 3.417994 2.440558 1.399930 2.819164 0.000000 2.457983 2.136292 1.086696 3.378868 2.147988 0.000000 3.386559 2.400203 2.759096 1.388189 2.431972 3.845734 0.000000 2.487521 2.153765 3.387947 1.084419 3.903550 4.278829 2.145423 0.000000 4.274260 3.375676 3.840314 2.134642 3.411372 4.926922 1.081242 2.454457 0.000000 4.721193 3.881192 2.572880 4.423849 1.607475 2.709558 3.945785 5.508130 4.824122 0.000000 5.908905 4.956488 3.792537 5.175825 2.516289 4.113780 4.335496 6.234398 4.974135 1.443467 0.000000 5.573985 4.556442 3.553052 4.581333 2.169507 4.088094 3.616074 5.608314 4.178713 1.711188 0.842175 0.000000 3.872965 2.788165 2.397717 2.420832 1.405287 3.384715 1.396369 3.400637 2.152665 2.674848 2.939210 2.231422 0.000000 5.321976 4.237300 3.711668 3.760937 2.437990 4.582660 2.492178 4.635110 2.727809 2.993637 2.507839 1.666085 1.449532 0.000000 6.128168 5.074815 4.644855 4.483106 3.454538 5.500187 3.216454 5.235368 3.185245 3.893109 3.239598 2.522563 2.497997 1.507168 0.000000 6.126799 5.073612 4.644418 4.481659 3.454509 5.499882 3.215261 5.233615 3.183984 3.893310 3.241667 2.523295 2.497657 1.507018 2.599417 0.000000 7.558315 6.490594 5.903947 5.953259 4.587712 6.661807 4.645425 6.717696 4.539080 4.580401 3.488690 2.969754 3.790665 2.465970 1.537788 2.964261 0.000000 7.557281 6.489703 5.903721 5.952100 4.587788 6.661745 4.644445 6.716220 4.537911 4.580816 3.490778 2.970497 3.790368 2.465690 2.963745 1.537778 2.469992 0.000000 8.189256 7.105800 6.590778 6.447045 5.258468 7.397580 5.070472 7.144779 4.795323 5.297631 4.130349 3.587579 4.326762 2.896317 2.556222 2.556619 1.520380 1.520294 0.000000 8.239593 7.198234 6.682516 6.605158 5.430694 7.440358 5.329315 7.294058 5.124645 5.451223 4.404767 3.937798 4.616056 3.409079 2.148078 3.974482 1.093872 3.438040 2.169818 0.000000 7.695449 6.643118 5.845721 6.325990 4.487934 6.457427 5.099641 7.198821 5.200220 4.103246 2.855808 2.579023 4.011157 2.749990 2.152407 3.325662 1.096837 2.703697 2.139424 1.759024 0.000000 8.238080 7.196975 6.682211 6.603570 5.430818 7.440245 5.328078 7.291977 5.123182 5.451689 4.407441 3.938655 4.615763 3.408840 3.974040 2.148107 3.438093 1.093845 2.169825 4.301136 3.705066 0.000000 7.694151 6.641957 5.845190 6.324616 4.487687 6.457073 5.098458 7.197177 5.198934 4.103396 2.858019 2.579497 4.010547 2.749376 3.324973 2.151956 2.703313 1.096818 2.139187 3.704817 2.472036 1.758946 0.000000 9.214848 8.130023 7.533197 7.521364 6.167066 8.278354 6.150782 8.235249 5.888139 5.998954 4.699370 4.304660 5.342200 3.894978 3.496521 3.496786 2.155479 2.155410 1.093555 2.501263 2.459755 2.501128 2.459635 0.000000 8.358933 7.293720 6.978852 6.448140 5.735247 7.879203 5.062657 7.002846 4.562083 6.034669 5.003174 4.359134 4.606533 3.297298 2.848482 2.849044 2.166943 2.166857 1.095099 2.511933 3.058725 2.512122 3.058541 1.753088 0.000000 6.379505 5.394405 5.350361 4.471918 4.403670 6.322713 3.248801 4.938489 2.767526 5.202843 4.726700 3.962113 3.190757 2.578190 1.540153 3.330140 2.519083 3.824436 3.171823 2.644869 3.447864 4.627878 4.491477 4.123295 2.896125 0.000000 6.893498 5.905711 5.943156 4.849034 4.980382 6.960116 3.571509 5.211467 2.846207 5.808231 5.241711 4.442250 3.647958 2.906989 2.212847 3.144008 2.815407 3.558402 2.914604 2.994644 3.857524 4.149406 4.429282 3.861023 2.308621 1.088315 0.000000 7.176854 6.231220 6.165009 5.355449 5.233985 7.084125 4.226099 5.772650 3.762531 5.899703 5.348858 4.663017 4.140043 3.490130 2.152983 4.284782 2.718800 4.519858 3.551747 2.384869 3.634640 5.328477 5.124165 4.316287 3.252101 1.093524 1.757809 0.000000 5.587060 4.676154 4.857451 3.669081 4.158480 5.862762 2.628313 4.020065 2.130069 5.226530 5.049982 4.276830 2.957258 2.872302 2.187272 3.759414 3.478964 4.580773 4.159389 3.653207 4.291755 5.367759 5.225375 5.158502 3.877711 1.090410 1.769488 1.758027 0.000000 5.872051 4.910394 4.353706 4.612952 3.329256 5.041818 3.651307 5.421302 3.914822 3.595126 3.215197 2.741628 2.870259 2.469172 1.533425 3.874683 2.475945 4.261590 3.856227 2.735975 2.591802 5.332533 4.330849 4.622667 4.270964 2.469618 3.454820 2.657490 2.713311 0.000000 6.741446 5.828368 5.353512 5.464522 4.402690 6.010974 4.528117 6.170076 4.637880 4.604227 4.133613 3.727433 3.906457 3.415644 2.152051 4.708283 2.688612 4.887863 4.160021 2.490820 2.878502 5.934655 4.996035 4.786976 4.485034 2.658724 3.667355 2.377116 3.002419 1.092808 0.000000 6.063716 5.120978 4.286747 5.085026 3.189705 4.788449 4.201137 6.007378 4.644615 2.963889 2.491168 2.279636 3.137864 2.711494 2.180852 4.069258 2.710905 4.308684 4.081795 3.106290 2.361010 5.401748 4.098472 4.714945 4.730264 3.441839 4.334672 3.655166 3.740746 1.090147 1.764484 0.000000 4.975275 4.083443 3.687568 3.835641 2.950552 4.399461 3.115094 4.607343 3.515273 3.569500 3.624213 3.138244 2.588344 2.764756 2.190307 4.248987 3.452979 4.951662 4.713601 3.734166 3.626511 5.989894 5.074982 5.574977 5.013321 2.739741 3.766888 3.037306 2.528388 1.091615 1.769017 1.770062 0.000000 6.376058 5.391271 5.348399 4.468378 4.402473 6.320926 3.245817 4.934404 2.764378 5.202261 4.728276 3.962439 3.189293 2.577785 3.330479 1.540206 3.826130 2.520001 3.173788 4.629599 4.493066 2.646106 3.448207 4.125255 2.898634 3.354141 2.761205 4.348316 3.640036 4.736602 5.449540 5.203282 4.960428 0.000000 7.179872 6.234164 6.168944 5.357249 5.237428 7.088535 4.227249 5.773667 3.762100 5.902771 5.352465 4.664652 4.142118 3.489943 4.281936 2.153141 4.515777 2.715121 3.546054 5.323414 5.121117 2.380805 3.632237 4.309991 3.245361 4.343825 3.631031 5.274840 4.696643 5.723419 6.421026 6.108693 6.011785 1.093540 0.000000 6.880477 5.893221 5.933218 4.835152 4.972536 6.950886 3.558345 5.196456 2.831444 5.803703 5.241104 4.440281 3.638898 2.902396 3.140299 2.213339 3.561652 2.822377 2.922931 4.152529 4.432687 3.004695 3.863116 3.871011 2.318604 2.753978 1.914074 3.631615 3.157093 4.608069 5.133223 5.240413 4.888450 1.088272 1.758110 0.000000 5.585071 4.674929 4.856559 3.669306 4.158709 5.861162 2.631066 4.020189 2.135937 5.225903 5.051643 4.278137 2.959658 2.876003 3.767054 2.187025 4.587679 3.479128 4.164279 5.376025 5.230648 3.651408 4.290403 5.162504 3.884521 3.651126 3.178747 4.710012 3.607862 4.995400 5.777265 5.512080 4.980783 1.090437 1.757939 1.769030 0.000000 5.871271 4.909942 4.354436 4.612258 3.330535 5.042625 3.651108 5.420099 3.914504 3.596096 3.218963 2.742991 2.871177 2.469647 3.875048 1.533466 4.261606 2.475252 3.855911 5.332575 4.330827 2.735053 2.590309 4.621906 4.271127 4.737203 4.613840 5.725815 4.989129 4.871526 5.836130 4.827860 5.103139 2.469398 2.662185 3.455087 2.707735 0.000000 6.067800 5.125305 4.292359 5.088602 3.195622 4.794158 4.204552 6.010285 4.647095 2.968967 2.497881 2.283598 3.142435 2.713917 4.070803 2.180962 4.308175 2.708220 4.079763 5.401303 4.097857 3.102414 2.356967 4.711756 4.728851 5.204985 5.245192 6.111400 5.509553 4.830119 5.811083 4.542867 5.131012 3.441654 3.657775 4.335254 3.736980 1.090179 0.000000 6.738669 5.826108 5.353555 5.461315 4.403793 6.011599 4.525663 6.165740 4.634820 4.606536 4.139703 3.730227 3.906331 3.415858 4.708430 2.151809 4.888609 2.689207 4.160432 5.935247 4.997453 2.490989 2.879639 4.787396 4.485120 5.448712 5.136630 6.423632 5.768171 5.836336 6.746830 5.810149 6.127066 2.656598 2.380150 3.668544 2.991802 1.092837 1.764447 0.000000 4.972659 4.081139 3.685578 3.834237 2.948886 4.397110 3.114644 4.606038 3.515838 3.566637 3.624413 3.136639 2.587766 2.764139 4.248835 2.190519 4.951258 3.452556 4.713698 5.989684 5.073823 3.734321 3.624361 5.574592 5.014605 4.961987 4.898274 6.013466 4.975015 5.101417 6.125896 5.125529 5.099352 2.741006 3.046581 3.765640 2.524027 1.091612 1.770281 1.768970 0.000000 5.290920 4.603362 3.311194 5.293920 2.718713 3.142033 4.953492 6.341106 5.835731 1.610947 2.329961 2.776917 3.785107 4.075235 4.495124 5.218368 5.103457 5.720492 6.133892 5.751185 4.476642 6.686094 5.169329 6.734012 6.918543 5.797662 6.598311 6.260354 5.801995 3.646188 4.431226 2.791884 3.580691 6.532128 7.313534 6.975329 6.587580 5.144306 4.483376 6.155617 5.154818 0.000000 6.343641 5.665331 4.340078 6.342960 3.666528 4.092944 5.915718 7.401561 6.748687 2.273380 2.534336 3.201622 4.662100 4.703540 5.053177 5.717802 5.364002 5.964807 6.359290 5.979210 4.553651 6.899264 5.248372 6.800127 7.252703 6.460001 7.231339 6.849016 6.605137 4.237229 4.902973 3.228021 4.386294 7.138748 7.840321 7.584726 7.317108 5.600865 4.790655 6.530356 5.765681 1.095702 0.000000 4.897553 4.410103 3.141491 5.343868 3.030775 2.642006 5.287368 6.346360 6.263501 2.202884 3.281426 3.685159 4.288524 4.864186 5.369602 5.998553 6.120794 6.652976 7.138791 6.761091 5.550137 7.586014 6.132252 7.784997 7.876617 6.559927 7.378710 7.050010 6.412769 4.466825 5.241384 3.728745 4.176113 7.228089 8.016764 7.721957 7.142999 5.775704 5.141969 6.786336 5.606623 1.097882 1.756969 0.000000 5.381212 4.668230 3.559127 5.201689 2.946672 3.577634 4.808816 6.193902 5.605328 2.296323 2.738488 2.975480 3.745157 3.985737 4.053508 5.316818 4.730674 5.799153 5.952730 5.213058 4.192855 6.838563 5.370070 6.573301 6.666461 5.245015 6.153545 5.565882 5.227797 2.918370 3.562517 2.119647 2.810759 6.540374 7.418576 6.821234 6.614244 5.541233 5.020776 6.590529 5.576422 1.093052 1.774537 1.754718 0.000000 5.291094 4.603337 3.311999 5.293265 2.718823 3.143743 4.952468 6.340288 5.834440 1.610911 2.330604 2.775469 3.784204 4.073444 5.216622 4.492979 5.717979 5.101191 6.131397 6.683724 5.166891 5.748869 4.473865 6.731275 6.916300 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3.266041 3.960466 1.095694 1.757013 0.000000 5.381486 4.668140 3.560340 5.200476 2.946720 3.580169 4.806901 6.192408 5.602911 2.296161 2.739234 2.973008 3.743458 3.982450 5.313536 4.049552 5.794852 4.726248 5.948188 6.834421 5.365832 5.208607 4.187766 6.568371 6.662329 6.537979 6.823565 7.414700 6.609176 5.538245 6.586347 5.014483 5.577474 5.240797 5.567490 6.147648 5.219529 2.914858 2.118778 3.561085 2.804542 3.674446 3.960416 3.951782 4.553415 1.093051 1.754677 1.774592 0.000000 0.5093135 0.3274859 0.3017136 1 -745.435092388 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111111 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 3.98D-14 1.00D-09 XBig12= 1.09D+02 3.84D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 3.98D-14 1.00D-09 XBig12= 9.93D+00 4.55D-01. 147 vectors produced by pass 2 Test12= 3.98D-14 1.00D-09 XBig12= 2.00D-01 6.07D-02. 147 vectors produced by pass 3 Test12= 3.98D-14 1.00D-09 XBig12= 1.66D-03 5.21D-03. 147 vectors produced by pass 4 Test12= 3.98D-14 1.00D-09 XBig12= 1.21D-05 4.41D-04. 147 vectors produced by pass 5 Test12= 3.98D-14 1.00D-09 XBig12= 9.20D-08 3.38D-05. 143 vectors produced by pass 6 Test12= 3.98D-14 1.00D-09 XBig12= 6.41D-10 2.33D-06. 36 vectors produced by pass 7 Test12= 3.98D-14 1.00D-09 XBig12= 4.02D-12 1.56D-07. 3 vectors produced by pass 8 Test12= 3.98D-14 1.00D-09 XBig12= 2.25D-14 1.34D-08. 1 vectors produced by pass 9 Test12= 3.98D-14 1.00D-09 XBig12= 1.22D-16 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 1065 with 150 vectors. Isotropic polarizability for W= 0.000000 252.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 68 69 70 71 72 73 74 75 76 77 O O O O O V V V V V -0.378468 -0.366699 -0.324112 -0.310892 -0.309905 0.037937 0.045588 0.047524 0.047673 0.057588 1.139409 1.379919 1.178081 1.749031 1.218656 0.148612 0.130412 0.130187 0.322556 1.058726 7.417632743194D+02 PT627863S 2021-04-24T05:28:39.000 -10.28304 -10.28238 -10.28083 -10.28066 -10.28050 -10.27895 -10.27156 -10.27152 -10.26873 -10.26872 -10.26558 -10.23351 -10.23346 -6.81984 -1.04711 -0.95256 -0.91859 -0.90832 -0.85067 -0.84494 -0.82116 -0.79563 -0.78761 -0.78436 -0.77794 -0.75081 -0.71913 -0.70261 -0.67860 -0.67731 -0.64179 -0.61296 -0.59526 -0.57204 -0.56902 -0.55984 -0.54321 -0.53350 -0.52433 -0.51613 -0.51211 -0.50657 -0.50052 -0.49388 -0.48821 -0.48119 -0.47490 -0.46500 -0.46127 -0.45601 -0.45411 -0.44985 -0.44887 -0.44200 -0.43592 -0.43555 -0.42961 -0.42473 -0.41224 -0.40857 -0.39740 -0.38198 -0.37847 -0.36670 -0.32411 -0.31089 -0.30990 0.03794 0.04559 0.04752 0.04767 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0|6D+1|6D-1|6D+2|6D-2|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 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 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|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 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|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 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|47 H 1S|2S|3S|4S|5PX|5PY|5PZ|48 H 1S|2S|3S|4S|5PX|5PY|5PZ|49 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27261 0.49569 0.03242 -0.03737 0.01390 0.00469 0.00581 1.10441 0.88466 0.23220 0.23838 0.16832 0.75460 0.52122 0.53231 0.43056 0.45087 0.23918 0.15738 0.36423 0.32137 0.05954 -0.04587 0.01505 0.00414 0.00433 0.01110 0.02231 0.01746 1.10442 0.88467 0.23739 0.22965 0.17036 0.75405 0.52920 0.51926 0.43303 0.45414 0.17640 0.26410 0.37811 -0.36926 0.15587 0.15668 0.04029 0.00376 0.00996 0.00461 0.02062 0.02069 1.10439 0.88468 0.23487 0.23378 0.17175 0.75207 0.52582 0.52424 0.43755 0.46300 0.20886 0.21716 0.37068 0.16736 0.10217 0.07229 0.02084 0.00404 0.00829 0.00695 0.01678 0.02279 1.10452 0.88452 0.23746 0.23563 0.15600 0.75799 0.53902 0.53568 0.40304 0.45191 0.22689 0.16409 0.32500 -0.19142 0.01343 -0.11299 -0.10179 0.00403 0.00879 0.00914 0.01773 0.01556 0.27365 0.49106 0.04560 -0.07359 0.00517 0.01321 0.00598 1.10440 0.88453 0.23977 0.23010 0.17154 0.75344 0.53108 0.51603 0.43414 0.45271 0.16587 0.24963 0.37779 -0.19364 -0.07014 0.06895 0.04693 0.00388 0.01136 0.00480 0.01838 0.01917 0.27263 0.49402 0.02944 -0.05682 0.00865 0.00982 0.00607 0.27502 0.47815 0.04515 -0.01878 0.00556 0.01364 0.00646 1.13246 0.85437 0.09736 0.17070 0.19481 0.62349 0.25731 0.39345 0.43625 0.30911 0.14641 0.07716 0.17257 0.61649 0.08059 -0.01316 0.07929 0.03611 0.01451 0.03245 0.01863 0.03106 0.26356 0.55143 0.04101 -0.32380 0.00590 0.01230 0.00241 0.21470 0.38954 0.34566 0.19014 0.00345 0.03179 0.00185 1.10449 0.88455 0.20052 0.24068 0.18577 0.74742 0.47655 0.53357 0.45865 0.44400 0.04706 0.20698 0.39229 -0.04851 0.38287 -0.14103 -0.00070 0.00603 0.01008 0.01096 0.03192 0.03433 1.09543 0.89585 0.24282 0.31083 0.22902 0.83343 0.56550 0.67709 0.54496 0.80137 0.37324 0.61910 0.36224 -0.87741 -0.18561 -0.03213 -0.15713 0.00785 0.00715 0.00557 0.00610 0.00323 1.10462 0.88491 0.21168 0.21242 0.18015 0.73403 0.50975 0.51337 0.45433 0.49613 0.26833 0.27436 0.21307 -0.21605 -0.03333 0.05368 0.17423 0.02216 0.01745 0.02429 0.02127 0.01395 1.10462 0.88491 0.21001 0.20559 0.18866 0.73404 0.50665 0.50182 0.46900 0.49622 0.26470 0.25175 0.23929 -0.21349 -0.02242 0.04992 0.16868 0.02038 0.01736 0.02284 0.02381 0.01475 1.10432 0.88484 0.20749 0.21530 0.21667 0.73556 0.49977 0.51291 0.51312 0.47866 0.21224 0.32521 0.32367 -0.13222 0.00775 -0.04782 -0.03123 0.01523 0.01019 0.00758 0.01642 0.00876 1.10432 0.88484 0.20749 0.21732 0.21466 0.73557 0.49936 0.51508 0.51138 0.47859 0.21829 0.35151 0.29120 -0.13437 0.01274 -0.02509 -0.05984 0.01333 0.01164 0.01027 0.01514 0.00781 1.10429 0.88495 0.21657 0.21539 0.20911 0.73168 0.51076 0.51303 0.51034 0.46644 0.35669 0.29636 0.20004 0.34345 0.06512 -0.00803 -0.02158 0.01640 0.00932 0.01116 0.01801 0.00422 0.27413 0.47455 0.04521 -0.01569 0.00532 0.00519 0.01102 0.27407 0.47476 0.05550 0.02036 0.00474 0.01205 0.00446 0.27415 0.47454 0.04525 -0.01580 0.00561 0.00684 0.00908 0.27408 0.47480 0.05577 0.02047 0.00475 0.01215 0.00434 0.27333 0.48350 0.02432 -0.05627 0.01263 0.00485 0.00456 0.27413 0.47987 0.05988 0.02603 0.00500 0.01239 0.00472 1.10427 0.88476 0.21954 0.21192 0.21584 0.73648 0.51486 0.50274 0.50840 0.46793 0.34591 0.25462 0.33957 0.16946 0.00700 -0.01069 -0.04108 0.00939 0.00544 0.00931 0.01379 0.00566 0.27410 0.48194 0.06010 0.02327 0.00599 0.00976 0.00792 0.27169 0.47776 0.04114 -0.00853 0.00612 0.00471 0.01150 0.27255 0.47234 0.04867 0.00853 0.01341 0.00461 0.00523 1.10427 0.88479 0.22005 0.21417 0.21325 0.73526 0.51755 0.50661 0.50329 0.48797 0.35057 0.27759 0.31522 0.16734 0.00741 0.00673 0.00922 0.01077 0.00637 0.00778 0.01460 0.00472 0.27185 0.47833 0.04145 -0.01431 0.00606 0.00491 0.01123 0.27343 0.47274 0.07347 -0.00829 0.00545 0.01240 0.00549 0.27179 0.46667 0.02793 -0.01024 0.01323 0.00453 0.00480 1.10427 0.88477 0.21962 0.20927 0.21839 0.73643 0.51501 0.49883 0.51225 0.46832 0.34802 0.24628 0.34604 0.16756 0.00731 -0.01480 -0.03668 0.00765 0.00566 0.01156 0.01280 0.00595 0.27169 0.47778 0.04126 -0.00852 0.00648 0.00564 0.01020 0.27410 0.48170 0.05983 0.02339 0.00575 0.00746 0.01044 0.27256 0.47217 0.04844 0.00829 0.01330 0.00461 0.00531 1.10427 0.88479 0.22029 0.21762 0.20954 0.73527 0.51792 0.51254 0.49694 0.48814 0.35456 0.30816 0.28096 0.16728 0.01185 -0.00162 0.01323 0.01032 0.00747 0.00842 0.01371 0.00431 0.27342 0.47273 0.07328 -0.00825 0.00545 0.01326 0.00462 0.27184 0.47835 0.04134 -0.01440 0.00635 0.00621 0.00963 0.27180 0.46651 0.02787 -0.01011 0.01319 0.00466 0.00471 1.10427 0.88488 0.20863 0.21734 0.21977 0.72824 0.49436 0.51104 0.51604 0.49046 0.35578 0.36816 0.35044 0.05885 0.02726 -0.02283 -0.04425 0.01213 0.00080 0.00563 0.00255 0.01181 0.26995 0.48590 0.06528 -0.01555 0.00888 0.00906 0.00562 0.26781 0.48649 0.05981 -0.00451 0.01057 0.00759 0.00585 0.27122 0.48229 0.08033 0.00141 0.00519 0.00715 0.01203 1.10427 0.88488 0.20858 0.21334 0.22384 0.72825 0.49430 0.50106 0.52612 0.49040 0.35475 0.36532 0.35424 0.05901 0.02781 -0.00736 -0.06019 0.00835 0.00163 0.00906 0.00280 0.01109 0.26781 0.48652 0.05978 -0.00462 0.01054 0.00716 0.00630 0.26995 0.48592 0.06535 -0.01547 0.00888 0.00865 0.00604 0.27123 0.48226 0.08038 0.00136 0.00520 0.00893 0.01024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 H C C C C H C H H B H H C N C C C C C H H H H H H C H H H C H H H C H H H C H H H C H H H C H H H 0.212250 -0.487753 -0.178009 -0.550363 0.315759 0.238937 -0.020698 0.236188 0.194808 -0.761442 0.447192 -0.177130 -0.208493 0.671505 -0.134832 -0.139100 -0.084418 -0.081224 -0.653700 0.200269 0.154074 0.200336 0.153639 0.253080 0.137977 -0.475122 0.136921 0.195612 0.174668 -0.565506 0.200487 0.165312 0.221287 -0.474482 0.195477 0.137321 0.175314 -0.565972 0.165490 0.200681 0.221373 -0.501379 0.170861 0.166394 0.140374 -0.501544 0.166501 0.170682 0.140399 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 10 13 14 15 16 17 18 19 26 30 34 38 42 46 C C C C C B C N C C C C C C C C C C C -0.275503 0.060928 -0.314175 0.315759 0.174110 -0.314251 -0.208493 0.494375 -0.134832 -0.139100 0.269924 0.272751 -0.262643 0.032079 0.021580 0.033630 0.021572 -0.023749 -0.023962 0.00000 269.004 -10.155 269.873 3.055 -8.438 217.249 254.378 -2.189 261.308 1.645 -7.991 210.208 -253.8844 -9.1728 -6.8167 -3.4448 -0.0006 -0.0002 0.0001 54.8274 63.8780 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -253.8813 54.8157 63.8747 99.8713 108.0344 130.1142 137.6423 166.8001 178.3884 188.3831 201.4032 212.8422 252.7489 254.1295 268.8982 287.1323 304.9381 312.4611 320.8669 322.4437 337.5541 361.3453 371.7198 376.4427 407.5816 421.3746 454.8832 483.5649 491.7852 494.2769 507.6392 543.6240 545.1576 580.3937 592.3950 640.4628 648.8092 663.8229 713.2385 768.0281 777.9736 790.2969 813.5032 814.2050 819.7548 863.1335 876.4638 879.1625 898.9148 908.0047 931.1331 942.3675 943.9032 952.0858 967.2857 981.9730 986.8016 998.9430 1017.0856 1022.7065 1027.5106 1032.1490 1044.8133 1070.5137 1075.0529 1088.2307 1089.4715 1114.8291 1137.7070 1144.5261 1180.7335 1188.2759 1210.2941 1217.9891 1229.4829 1243.3513 1257.0254 1270.4420 1291.1776 1292.9935 1304.4738 1316.1101 1333.1362 1337.0799 1337.5022 1377.8406 1399.4925 1400.9238 1404.0204 1415.2005 1429.0959 1436.2719 1465.9347 1471.7367 1476.0305 1477.8696 1478.4127 1484.9131 1487.2354 1488.5400 1496.9816 1499.9042 1500.7611 1509.6662 1509.8479 1517.4326 1519.5386 1522.4381 1526.6488 1532.6560 1634.9337 1666.3089 2948.5652 3018.8192 3021.9991 3034.9333 3036.3704 3052.0276 3058.9277 3059.7314 3064.1085 3068.7125 3079.6616 3083.7921 3091.2873 3091.4056 3098.9881 3114.5401 3115.9572 3130.6902 3132.3705 3135.8394 3138.2625 3158.8300 3160.0245 3163.0443 3165.3695 3185.7319 3186.8410 3202.8553 3233.5776 1.5190 2.8553 3.3787 3.2112 2.8189 1.9910 2.1850 1.2347 1.6477 1.3054 2.9951 1.5442 2.4854 3.1058 1.8716 1.4595 1.8449 1.1528 2.2718 1.4081 2.2710 2.2032 2.6191 2.3522 2.5099 2.4515 1.8143 2.4494 3.3451 3.1712 2.4753 3.1447 2.5134 3.1474 2.2779 1.0643 4.0664 3.7364 4.0921 3.0732 1.3777 2.4111 1.4085 1.7083 2.5111 1.3629 1.4091 1.5135 2.2138 1.3699 1.9840 1.4938 1.5808 2.7310 1.5966 1.7425 1.4083 1.6827 1.3111 1.2883 1.5363 1.7765 2.3916 2.7458 1.9689 1.8102 1.5580 1.5174 2.0009 1.4236 1.7826 1.1264 2.5432 2.3105 2.9921 2.1164 3.2430 1.7563 1.8984 1.8940 4.2769 2.4693 1.3300 1.2758 1.2782 1.4696 1.6054 1.4409 1.3620 1.3235 1.2227 1.2387 1.0492 1.0531 1.0528 1.8336 1.0909 1.0651 1.0735 1.1386 1.0513 1.0565 1.0829 1.0639 1.0865 1.5777 1.0523 1.3034 1.1028 1.0799 6.0275 5.8457 1.0171 1.0399 1.0389 1.0642 1.0650 1.0623 1.0381 1.0384 1.0406 1.0448 1.0974 1.0962 1.0979 1.0964 1.1037 1.0990 1.0984 1.0987 1.0994 1.0993 1.0972 1.1013 1.1009 1.1030 1.0876 1.0923 1.0928 1.0964 1.0930 0.0577 0.0051 0.0081 0.0189 0.0194 0.0199 0.0244 0.0202 0.0309 0.0273 0.0716 0.0412 0.0935 0.1182 0.0797 0.0709 0.1011 0.0663 0.1378 0.0863 0.1525 0.1695 0.2132 0.1964 0.2457 0.2565 0.2212 0.3375 0.4767 0.4565 0.3758 0.5476 0.4401 0.6247 0.4710 0.2572 1.0085 0.9701 1.2265 1.0680 0.4913 0.8873 0.5492 0.6672 0.9942 0.5982 0.6378 0.6893 1.0539 0.6655 1.0135 0.7816 0.8298 1.4586 0.8802 0.9900 0.8080 0.9893 0.7991 0.7939 0.9557 1.1151 1.5382 1.8540 1.3407 1.2630 1.0896 1.1112 1.5259 1.0987 1.4642 0.9371 2.1948 2.0195 2.6648 1.9276 3.0191 1.6702 1.8647 1.8656 4.2880 2.5201 1.3927 1.3438 1.3472 1.6438 1.8526 1.6661 1.5819 1.5617 1.4713 1.5055 1.3285 1.3439 1.3514 2.3595 1.4048 1.3836 1.3989 1.4864 1.3880 1.4003 1.4370 1.4285 1.4593 2.1404 1.4316 1.7800 1.5144 1.4946 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