Gaussian 16 18-May-2019 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 RPBE1PBE Gen SP #p PBE1PBE/gen pseudo=read geom=allCheck guess=read scrf=(smd,solvent=Dichloromethane) int=ultrafine nosymm EmpiricalDispersion=GD3 GFInput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1025.3932000000011 AuxInfo=1/0/N:4;7;11;14;15;16;17;19;20;22;23;27;31;35;36;40;44;48;49;50;51;53;54;56;57;61;65;69;70;74;78;84;86;88;91;94;97;102;104;106;109;112;115;117;122;124;126;129;132;135;10;101;120;1;3;6;2;5;82;99;118;119;121;8;9;12;13;18;21;24;25;26;28;29;30;32;33;34;37;38;39;41;42;43;45;46;47;52;55;58;59;60;62;63;64;66;67;68;71;72;73;75;76;77;79;80;81;83;85;87;89;90;92;93;95;96;98;100;103;105;107;108;110;111;113;114;116;123;125;127;128;130;131;133;134;136;137/rA:137nHfO0N0C0O0N0C0H0H0Cl0C0H0H0C0C0C0C0H0C0C0H0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0C0H0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0O0H0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0O0H0Cl0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0C0O0O0Cl0O0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5704,.7158,-.2514;-1.9103,2.5519,.479;.7485,3.0833,-.4368;.4069,1.8467,-.8406;-.4705,-.741,-1.0786;1.4186,1.3343,-1.5631;2.514,2.2961,-1.7552;2.5684,2.5928,-2.8078;3.4684,1.8514,-1.4608;-2.3805,1.4064,-2.5475;2.1107,3.4513,-.8551;2.7566,3.5363,.0257;2.1058,4.4065,-1.3859;.0171,3.9585,.3999;-1.2984,3.6671,.8404;-1.959,4.5872,1.6972;-1.2903,5.7517,2.0711;-1.7942,6.4525,2.7274;.0074,6.0599,1.6448;.6412,5.1463,.8099;1.6463,5.3561,.4699;-3.3654,4.2759,2.2279;-4.3554,4.0965,1.064;-5.3593,3.8866,1.4564;-4.0638,3.2765,.4046;-4.4142,5.0145,.4647;-3.3181,3.0033,3.092;-4.3204,2.77,3.4744;-2.6556,3.1496,3.9546;-2.9577,2.1424,2.5246;-3.9109,5.4027,3.1131;-4.9164,5.1303,3.4569;-3.9942,6.3524,2.5698;-3.2936,5.5674,4.0049;.6768,7.3559,2.1094;2.0883,7.5218,1.54;2.5201,8.4638,1.9;2.086,7.5575,.4433;2.756,6.7109,1.8572;-.1654,8.5601,1.6577;.3004,9.4975,1.9894;-1.1791,8.526,2.0731;-.2508,8.59,.5642;.7771,7.3578,3.6436;1.2531,8.2832,3.9943;1.3776,6.5103,3.9976;-.2098,7.2903,4.1157;1.4892,.0629,-2.1757;.5372,-.9558,-1.9059;.6743,-2.2148,-2.5375;1.7576,-2.4202,-3.3986;1.8581,-3.386,-3.8765;2.7089,-1.4347,-3.6719;2.5501,-.1964,-3.0484;3.2703,.5868,-3.2559;-.3631,-3.3188,-2.2873;-.0296,-4.607,-3.049;-.8006,-5.3575,-2.8353;.9356,-5.0309,-2.7443;-.0126,-4.4547,-4.1353;-.4235,-3.6786,-.7927;-1.1561,-4.4811,-.6374;-.7187,-2.8216,-.1834;.5511,-4.0382,-.4372;-1.75,-2.8513,-2.764;-2.4946,-3.6379,-2.5808;-1.7387,-2.6401,-3.8409;-2.0722,-1.9468,-2.2434;3.8953,-1.6584,-4.6147;3.8239,-.6589,-5.7808;4.6689,-.81,-6.4657;3.8604,.3792,-5.4304;2.8955,-.7885,-6.351;5.2108,-1.4441,-3.8483;6.0704,-1.6021,-4.5132;5.2949,-2.1473,-3.0102;5.2852,-.4279,-3.4436;3.9125,-3.0725,-5.2013;4.7789,-3.1824,-5.8652;3.0132,-3.2811,-5.7938;3.9947,-3.8388,-4.4205;-.5921,.3429,1.5596;1.8209,-1.0556,1.2066;.1078,-.5763,2.381;-.3442,-1.57,2.391;1.6032,-.5875,2.1751;2.0336,-1.2334,2.9533;2.2059,.8135,2.2611;3.2999,.745,2.2092;1.8795,1.4024,1.3949;1.7823,1.5169,3.5493;2.2404,2.5121,3.6107;2.1404,.9375,4.4098;.2641,1.6581,3.6532;-.0344,1.9649,4.6601;-.1006,2.4316,2.9667;-.4555,.3876,3.3266;-1.4867,.2474,3.622;-1.3951,-2.036,4.7444;-3.8877,-2.3976,4.2092;-1.9458,-5.8629,5.7454;-2.1218,-3.2105,5.0992;-2.4656,-3.1232,6.1347;-3.2988,-3.3206,4.1399;-3.9458,-4.1384,4.4838;-2.859,-3.5856,2.7008;-3.7417,-3.7057,2.0617;-2.3096,-2.7146,2.3188;-1.9705,-4.8251,2.6178;-1.6239,-4.9796,1.5896;-2.5536,-5.7151,2.894;-.766,-4.6964,3.5458;-.1326,-5.5905,3.5117;-.1431,-3.8511,3.2191;-1.1598,-4.3999,4.9831;-.2843,-4.2111,5.607;-.5576,-1.4776,5.7085;.0588,-.4639,5.2818;-.5031,-1.9973,6.8319;-6.3329,-2.2726,1.5745;-3.2059,-.2883,.1653;-4.3132,-1.1243,.0955;-3.9768,-2.1708,.0294;-5.0866,-.9422,1.4114;-4.406,-1.1062,2.2505;-5.7535,.4191,1.5032;-4.9368,1.1484,1.5743;-6.3304,.4913,2.433;-6.6098,.7439,.2818;-7.4781,.0702,.2501;-7.0035,1.7642,.3759;-5.7984,.6021,-1.0052;-6.4309,.802,-1.8801;-4.9945,1.3495,-1.0178;-5.1792,-.7887,-1.1192;-4.5502,-.8597,-2.0143;-5.9691,-1.5473,-1.2101; /global/hds/software/cpu/non-eb/Gaussian/g16_B.01/g16 -Hf 0 LindaWorkers=cib46-2,cib46-4 NProcShared=20 mem=20000MB chk=sp-tz.chk #p PBE1PBE/gen pseudo=read geom=allCheck guess=read scrf=(smd,solvent= 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,70=32201,72=9,74=-13,75=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 TS-3prime-CHO-trans-cis-cis Redundant internal coordinates found in file. (old form). 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 180 16 14 12 16 14 12 1 1 35 12 1 1 12 12 12 12 1 12 12 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 12 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 16 1 12 1 12 1 12 1 1 12 1 1 12 1 1 12 1 16 1 35 12 1 12 1 12 1 1 12 1 1 12 1 1 12 1 12 16 16 35 16 12 1 12 1 12 1 1 12 1 1 12 1 1 12 1 1 179.9468000 15.9949146 14.0030740 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 34.9688527 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 1.0078250 34.9688527 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 34.9688527 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 2 0 0 2 0 1 1 3 0 1 1 0 0 0 0 1 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 0 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 0 1 3 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 0 0 0 3 0 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 1025.2800000 5.6000000 4.5500000 3.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 14.2400000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 1.0000000 14.2400000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 14.2400000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /global/hds/software/cpu/non-eb/Gaussian/g16_B.01/l101.exe) Structure from the checkpoint file: "sp-tz.chk" NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. (5D, 7F) 1 S 1 1.00 1.9500000000e+00 1.0000000000e+00 S 1 1.00 1.1830000000e+00 1.0000000000e+00 S 1 1.00 3.8970000000e-01 1.0000000000e+00 S 1 1.00 1.6560000000e-01 1.0000000000e+00 S 1 1.00 4.2400000000e-02 1.0000000000e+00 P 1 1.00 1.9720000000e+00 1.0000000000e+00 P 1 1.00 1.3540000000e+00 1.0000000000e+00 P 1 1.00 3.4270000000e-01 1.0000000000e+00 P 1 1.00 8.0400000000e-02 1.0000000000e+00 P 1 1.00 2.7400000000e-02 1.0000000000e+00 D 1 1.00 8.2260000000e-01 1.0000000000e+00 D 1 1.00 2.5850000000e-01 1.0000000000e+00 D 1 1.00 7.6200000000e-02 1.0000000000e+00 F 1 1.00 7.8400000000e-01 1.0000000000e+00 10 101 120 6-311+G(d) 2 5 82 99 118 119 121 6-311+G(d) 3 6 6-311+G(d) 4 7 11 14 15 16 17 19 20 22 23 27 31 35 36 40 44 48 49 50 51 53 54 56 57 61 65 69 70 74 78 84 86 88 91 94 97 102 104 106 109 112 115 117 122 124 126 129 132 135 6-311+G(d) 8 9 12 13 18 21 24 25 26 28 29 30 32 33 34 37 38 39 41 42 43 45 46 47 52 55 58 59 60 62 63 64 66 67 68 71 72 73 75 76 77 79 80 81 83 85 87 89 90 92 93 95 96 98 100 103 105 107 108 110 111 113 114 116 123 125 127 128 130 131 133 134 136 137 6-311+G(d) 1 72 12 G and up 1 2 2 2 2 2 685.5502931 151.8080485 38.0522099 10.2057544 3.4376287 0.8997539 -60.00000000 -588.49806640 -199.77488200 -77.23651210 -14.65325960 -0.67622040 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 380.1096725 724.6234505 281.4764603 89.3590988 22.9765773 3.6700035 3.4703000 3.00000000 31.33955320 1251.68661380 700.89001060 266.04458450 465.01961550 -369.54045680 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 228.3135771 64.0878447 20.5139289 3.1643736 2.9880924 2.00000000 60.27769720 192.21749830 339.64600890 -266.10665430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 143.7102399 63.1859170 32.0227449 10.7674922 3.1003260 3.00000000 54.65767600 217.58114270 125.13630840 37.62031950 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 85.0395853 41.8198820 19.6524967 6.0777120 1.4776693 4.00000000 49.63583930 178.46572220 82.00771730 6.30639430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 7 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 7 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 17 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 6 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 1 No pseudopotential on this center. 68 1 No pseudopotential on this center. 69 6 No pseudopotential on this center. 70 6 No pseudopotential on this center. 71 1 No pseudopotential on this center. 72 1 No pseudopotential on this center. 73 1 No pseudopotential on this center. 74 6 No pseudopotential on this center. 75 1 No pseudopotential on this center. 76 1 No pseudopotential on this center. 77 1 No pseudopotential on this center. 78 6 No pseudopotential on this center. 79 1 No pseudopotential on this center. 80 1 No pseudopotential on this center. 81 1 No pseudopotential on this center. 82 8 No pseudopotential on this center. 83 1 No pseudopotential on this center. 84 6 No pseudopotential on this center. 85 1 No pseudopotential on this center. 86 6 No pseudopotential on this center. 87 1 No pseudopotential on this center. 88 6 No pseudopotential on this center. 89 1 No pseudopotential on this center. 90 1 No pseudopotential on this center. 91 6 No pseudopotential on this center. 92 1 No pseudopotential on this center. 93 1 No pseudopotential on this center. 94 6 No pseudopotential on this center. 95 1 No pseudopotential on this center. 96 1 No pseudopotential on this center. 97 6 No pseudopotential on this center. 98 1 No pseudopotential on this center. 99 8 No pseudopotential on this center. 100 1 No pseudopotential on this center. 101 17 No pseudopotential on this center. 102 6 No pseudopotential on this center. 103 1 No pseudopotential on this center. 104 6 No pseudopotential on this center. 105 1 No pseudopotential on this center. 106 6 No pseudopotential on this center. 107 1 No pseudopotential on this center. 108 1 No pseudopotential on this center. 109 6 No pseudopotential on this center. 110 1 No pseudopotential on this center. 111 1 No pseudopotential on this center. 112 6 No pseudopotential on this center. 113 1 No pseudopotential on this center. 114 1 No pseudopotential on this center. 115 6 No pseudopotential on this center. 116 1 No pseudopotential on this center. 117 6 No pseudopotential on this center. 118 8 No pseudopotential on this center. 119 8 No pseudopotential on this center. 120 17 No pseudopotential on this center. 121 8 No pseudopotential on this center. 122 6 No pseudopotential on this center. 123 1 No pseudopotential on this center. 124 6 No pseudopotential on this center. 125 1 No pseudopotential on this center. 126 6 No pseudopotential on this center. 127 1 No pseudopotential on this center. 128 1 No pseudopotential on this center. 129 6 No pseudopotential on this center. 130 1 No pseudopotential on this center. 131 1 No pseudopotential on this center. 132 6 No pseudopotential on this center. 133 1 No pseudopotential on this center. 134 1 No pseudopotential on this center. 135 6 No pseudopotential on this center. 136 1 No pseudopotential on this center. 137 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 137 137 137 1.00e+00 60 T Grimme-D3 -0.1481282203 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0.0333814 0.0305138 0.0234278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 72. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1497 1486 1496 1496 1497 MxSgAt= 137 MxSgA2= 137. 1 Closed 1 1 1 -4013.17845886868 -4013.20613095896 -0.027672090278 -4013.28896944300 -0.082838484041 -4013.28966535975 -0.000695916753 -4013.28990490109 -0.000239541341 -4013.28992229645 -0.000017395356 -4013.28992363221 -0.000001335768 -4013.28992383596 -0.000000203747 -4013.28992386210 -0.000000026139 -4013.28992386341 -0.000000001313 -4013.28992386324 0.000000000173 -4013.28992386373 -0.000000000493 -4013.28992386359 0.000000000147 -4013.28992386 13 3.965378394553e+03 -3.365164897379e+04 1.356806450981e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 2621440000 LenX= 2615475239 LenY= 2612515119 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.23966 2.24282 2.24477 2.25167 2.25546 2.26142 2.26404 2.26421 2.27573 2.27698 2.28218 2.29298 2.29414 2.29709 2.30824 2.31204 2.31337 2.31692 2.32373 2.33839 2.34408 2.34745 2.35417 2.36304 2.36690 2.37302 2.38141 2.38797 2.39136 2.39560 2.39846 2.39910 2.40497 2.42378 2.43167 2.43372 2.45468 2.47252 2.49776 2.50571 2.51575 2.52542 2.52962 2.53770 2.54683 2.55157 2.55472 2.55943 2.56537 2.57889 2.58095 2.58724 2.59176 2.59286 2.59968 2.60543 2.60663 2.61009 2.61603 2.61656 2.61936 2.62450 2.62616 2.63187 2.63728 2.64188 2.64206 2.64337 2.64614 2.64816 2.65105 2.65299 2.65863 2.66191 2.66199 2.66707 2.67240 2.67528 2.68137 2.68644 2.68999 2.69311 2.70438 2.70612 2.70895 2.71062 2.71264 2.71694 2.72018 2.72162 2.73208 2.73381 2.73815 2.74323 2.74400 2.74595 2.74907 2.75099 2.75904 2.76711 2.77225 2.77953 2.78246 2.78515 2.79580 2.80207 2.80438 2.80807 2.81850 2.82541 2.82999 2.83553 2.84904 2.85477 2.85860 2.86130 2.86422 2.87087 2.87594 2.87798 2.88217 2.88400 2.89354 2.89584 2.89691 2.90214 2.91542 2.91843 2.92281 2.92535 2.92996 2.93995 2.94187 2.94495 2.94837 2.95548 2.96176 2.96494 2.96734 2.97911 2.98328 2.98863 2.99324 3.00115 3.00648 3.01658 3.02349 3.02568 3.02875 3.03068 3.03179 3.03804 3.03882 3.04269 3.04599 3.05031 3.05629 3.05873 3.06425 3.07725 3.08122 3.08318 3.08605 3.08707 3.09465 3.09915 3.10485 3.10705 3.11013 3.11129 3.11658 3.12250 3.12588 3.13320 3.13714 3.14864 3.15133 3.16141 3.16527 3.16750 3.17579 3.17835 3.18471 3.19249 3.19411 3.19861 3.20178 3.20570 3.21225 3.21687 3.22409 3.23381 3.24280 3.24863 3.25213 3.25400 3.26627 3.27698 3.27910 3.28171 3.28625 3.29632 3.29685 3.30122 3.30680 3.30959 3.31107 3.31279 3.31938 3.33310 3.33417 3.33609 3.33752 3.33886 3.33979 3.34181 3.34612 3.35178 3.35577 3.36096 3.36339 3.36647 3.37003 3.37189 3.38009 3.38093 3.38417 3.38837 3.39273 3.40811 3.41405 3.42218 3.42415 3.42853 3.43187 3.43749 3.44568 3.45065 3.45072 3.45572 3.45798 3.46117 3.46587 3.46792 3.47482 3.48012 3.48453 3.48657 3.49095 3.50154 3.50334 3.50563 3.51417 3.51815 3.52265 3.53107 3.54176 3.56330 3.56355 3.58259 3.58450 3.59037 3.63640 3.66445 3.66886 3.69211 3.70192 3.70331 3.72131 3.73300 3.75283 3.76201 3.77036 3.77884 3.80645 3.81574 3.82663 3.83248 3.83743 3.84429 3.86612 3.88708 3.91194 3.93920 4.01141 4.02698 4.04129 4.05905 4.06694 4.07284 4.08699 4.09248 4.09891 4.10479 4.11228 4.11671 4.11966 4.12361 4.12418 4.12793 4.13868 4.14343 4.14626 4.15680 4.18108 4.18356 4.19133 4.19936 4.23230 4.27137 4.27378 4.28639 4.30776 4.31299 4.39344 4.42601 4.43736 4.44690 4.44925 4.65456 4.89193 4.89887 5.04565 5.06977 5.19546 5.20820 5.23779 5.29348 5.30017 5.30879 5.31044 5.36413 5.38654 5.39106 5.43618 5.46243 5.47713 5.52236 5.52386 5.63832 5.76636 5.81387 5.97808 5.97974 6.00267 6.06693 9.48368 9.60174 9.60933 9.91503 10.00214 10.18034 23.59991 23.61390 23.64410 23.68048 23.70528 23.71144 23.73995 23.74371 23.75966 23.76730 23.76913 23.80208 23.81484 23.81671 23.81986 23.82193 23.82947 23.83506 23.84212 23.84754 23.85564 23.86997 23.87495 23.89605 23.90450 23.92514 23.93323 23.94526 23.95852 23.95991 23.96912 23.97170 23.97742 23.97847 23.98448 24.00419 24.00611 24.03582 24.04580 24.05140 24.06586 24.08373 24.11389 24.11927 24.16404 24.17018 24.19189 24.19536 24.27270 24.27428 26.10182 26.13266 26.21669 26.35456 26.48964 26.56169 26.75964 26.77713 26.91787 31.37025 35.71565 35.79065 50.12004 50.17272 50.19903 50.22131 50.23323 50.23404 50.25069 216.13023 216.23127 216.42205 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 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 Hf O N C O N C H H Cl C H H C C C C H C C H C C H H H C H H H C H H H C C H H H C H H H C H H H C C C C H C C H C C H H H C H H H C H H H C C H H H C H H H C H H H O H C H C H C H H C H H C H H C H O H Cl C H C H C H H C H H C H H C H C O O Cl O C H C H C H H C H H C H H C H H 0.104071 0.301947 0.667207 -0.987996 0.223117 0.868228 -0.572994 0.306552 0.309554 -0.665216 -0.604639 0.330484 0.303987 0.383524 -0.497245 0.401824 -1.131996 0.285587 0.865820 -0.875471 0.316142 0.739954 -1.191372 0.273190 0.358271 0.275285 -1.307661 0.279817 0.286804 0.320992 -0.654372 0.310180 0.308418 0.301893 0.585480 -1.145508 0.301766 0.304634 0.305956 -1.172873 0.283846 0.283653 0.281293 -1.197150 0.287252 0.280562 0.285343 0.060698 -0.224954 0.340920 -1.055580 0.294419 0.552701 -0.687716 0.304303 0.475137 -0.908042 0.314757 0.309198 0.315768 -1.300769 0.269187 0.368607 0.277595 -1.214308 0.272116 0.274588 0.366668 0.806362 -1.165246 0.281711 0.288958 0.279795 -1.135170 0.284627 0.280262 0.288519 -1.223924 0.301247 0.302402 0.301971 0.380746 0.341977 0.404200 0.365223 -1.988855 0.303699 -0.307717 0.266934 0.412423 -1.596171 0.293218 0.309445 -0.485315 0.316667 0.467425 0.180447 0.398525 0.178973 0.297601 -0.342650 -0.276083 0.303576 -1.455078 0.305853 -0.229016 0.295850 0.339295 -1.005948 0.306777 0.292879 -0.608750 0.280175 0.322570 0.621435 0.331474 0.371197 -0.337249 -0.401236 -0.611976 -0.155930 -0.421025 0.331321 1.189255 0.393856 -0.453589 0.388879 0.280617 -1.135145 0.293531 0.282753 -0.500191 0.267709 0.333779 -1.336610 0.295365 0.287941 -1.00000 15.3331 8.4528 -14.5078 22.7383 -454.2404 -450.7894 -577.2902 2.7611 -8.9625 56.8716 39.8663 43.3173 -83.1836 2.7611 -8.9625 56.8716 1406.8199 -186.2922 -1827.0673 549.5093 -21.9911 -339.2964 506.0177 186.0931 -478.0892 -124.2660 -23017.8258 -32118.2043 -30805.6801 -968.8566 4527.1483 -498.3622 559.4585 4598.9653 1580.7976 -9071.0061 -7638.1299 -10462.3493 42.6697 1777.8165 -546.5708 GINC-C46-2 TORSTEFJ 2019-05-18T00:00:00.000 0 TS-3prime-CHO-trans-cis-cis -1 1 Version=ES64L-G16RevB.01 HF=-4013.2899239 RMSD=4.648e-09 Dipole=4.3470352,3.865841,-4.2499445 Quadrupole=29.6396203,32.2053174,-61.8449377,2.0527881,-6.6634,42.2826472 PG=C01 [X(C50H74Cl3Hf1N2O7)] 0 -1.5703832813 0.7158331595 -0.2514460321 0 -1.9103062643 2.5518520347 0.4789756532 0 0.7484880696 3.0832957171 -0.4368007199 0 0.4069051173 1.8466801151 -0.8406341139 0 -0.4704651069 -0.741006397 -1.0785582787 0 1.4185880997 1.3343452508 -1.5631092811 0 2.513982186 2.2961333521 -1.7551526613 0 2.5683669412 2.592807857 -2.8078073869 0 3.4683652788 1.851395769 -1.4607864157 0 -2.3804900664 1.4063646382 -2.5474637208 0 2.1106949113 3.4512990223 -0.8551113792 0 2.7566152214 3.536325539 0.0256769468 0 2.1057948974 4.406525873 -1.3859064092 0 0.0170701712 3.9585009813 0.399878007 0 -1.2983928596 3.6670672493 0.8404034996 0 -1.958980012 4.5872303772 1.6972388404 0 -1.2903493535 5.7517169758 2.0710652509 0 -1.7942211326 6.4524565212 2.7273592607 0 0.0074187686 6.0598668354 1.6447775961 0 0.6412141444 5.1463168544 0.8099109363 0 1.6463222106 5.3560605923 0.4699342509 0 -3.3653592331 4.2759443481 2.2278676784 0 -4.3554250654 4.0964826801 1.0639539999 0 -5.3592836078 3.8866000437 1.4563716211 0 -4.0637832531 3.2765419957 0.4045857405 0 -4.4141984216 5.014474059 0.4646566049 0 -3.3180505709 3.0032756479 3.0920459245 0 -4.3204272031 2.7699597095 3.4744464533 0 -2.6555570358 3.1495776185 3.9546225522 0 -2.9577135812 2.1423600729 2.5245967151 0 -3.9108809155 5.4027115768 3.1131228154 0 -4.9164019297 5.1303484432 3.4569159632 0 -3.9942354395 6.3523608588 2.5697740067 0 -3.2936269842 5.5674206377 4.0049190736 0 0.6768141115 7.3558893153 2.109360338 0 2.0883377906 7.5218372284 1.540019573 0 2.5201003632 8.4637675693 1.9000393557 0 2.0860092714 7.557525477 0.4433302668 0 2.7559756859 6.7108684088 1.8571603739 0 -0.1654064752 8.5601144494 1.6576666929 0 0.3003676601 9.4975447314 1.989382062 0 -1.1791209118 8.5259818603 2.0731221078 0 -0.2507510689 8.5900196921 0.5641686309 0 0.7771039794 7.3577859914 3.6436365963 0 1.2530918996 8.2831655885 3.9942560186 0 1.3776175103 6.5103262435 3.9975584073 0 -0.2097988413 7.2902839312 4.1156793093 0 1.4892380684 0.062912597 -2.1757056041 0 0.5371810319 -0.9558283399 -1.9058526833 0 0.6743182798 -2.2147536449 -2.5375277091 0 1.7576359539 -2.4201632103 -3.3986463276 0 1.8580949839 -3.3860311167 -3.8764530063 0 2.7089457136 -1.4347007716 -3.6718520384 0 2.5500648307 -0.1963660891 -3.0484256035 0 3.2703053135 0.586795347 -3.2559305648 0 -0.363088445 -3.3187656306 -2.2873474517 0 -0.029560301 -4.6069672407 -3.0489589619 0 -0.8005570479 -5.3575498371 -2.8352942794 0 0.9356413582 -5.0309336237 -2.7442653732 0 -0.0126087953 -4.4546963089 -4.1352639797 0 -0.4235205108 -3.6785928324 -0.7927472018 0 -1.1560724897 -4.4810595487 -0.6374430084 0 -0.718722005 -2.8215522394 -0.1833778165 0 0.5511257043 -4.0382431361 -0.4372010334 0 -1.750047185 -2.8512724341 -2.7639626526 0 -2.494554757 -3.6379116442 -2.5807804941 0 -1.7387327426 -2.6400603455 -3.8409162907 0 -2.0721559623 -1.9468072825 -2.2434202113 0 3.895270626 -1.6583566683 -4.6147423673 0 3.8238987159 -0.6589395845 -5.780840013 0 4.6689123048 -0.8100398302 -6.4656637028 0 3.8604461481 0.3791569849 -5.4303707948 0 2.8955397511 -0.7884701649 -6.350989628 0 5.2108483948 -1.4441128935 -3.8483374538 0 6.0704118485 -1.6020679632 -4.5131912078 0 5.2949044554 -2.1472736788 -3.0102063633 0 5.2852284943 -0.4279262816 -3.4436259752 0 3.9125006764 -3.0725207198 -5.2013129482 0 4.7788923606 -3.1824267763 -5.865217416 0 3.013234894 -3.2811321664 -5.7938109866 0 3.9946505663 -3.8387529863 -4.4205164037 0 -0.5921436224 0.3429280779 1.5596044207 0 1.8208918681 -1.0556270763 1.2065702006 0 0.1078077113 -0.5762955982 2.3810151904 0 -0.3442308253 -1.5699714772 2.3910213357 0 1.6032183857 -0.5874819083 2.1751349362 0 2.0335636481 -1.2333916394 2.9532701328 0 2.2059390495 0.8135473226 2.2610643734 0 3.2998899476 0.7449775317 2.2091579792 0 1.8794946578 1.4024151908 1.3949107562 0 1.782344783 1.5168838769 3.5492812543 0 2.2404279447 2.512059058 3.6107268828 0 2.1403674606 0.9374672555 4.409798875 0 0.2640771856 1.6581052698 3.6531881057 0 -0.034436366 1.964926078 4.6600810978 0 -0.1005879521 2.4315794559 2.9666584042 0 -0.4554644302 0.3876394211 3.3265857841 0 -1.4866725409 0.2473714729 3.6219699653 0 -1.3951416535 -2.0359802537 4.7444428459 0 -3.8877445727 -2.397612087 4.2092023378 0 -1.9457512737 -5.8629257522 5.7453965121 0 -2.1218321091 -3.2105298744 5.0992257609 0 -2.4655720085 -3.1231553047 6.134741641 0 -3.2988429518 -3.3206115362 4.1399026492 0 -3.9458389986 -4.1383975016 4.4838039273 0 -2.8589783754 -3.585614491 2.7008241308 0 -3.7417409964 -3.7057048076 2.0617054957 0 -2.3096071761 -2.7145990476 2.3187562752 0 -1.9704911346 -4.8250592382 2.6178053914 0 -1.6238562277 -4.9796094118 1.5895569401 0 -2.5536112184 -5.7150859696 2.8939766367 0 -0.7660004347 -4.6963702307 3.5458370304 0 -0.1325813463 -5.5905051862 3.5117356354 0 -0.1430839816 -3.8510974159 3.2191303933 0 -1.1598041102 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