Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 262.19809999999984 AuxInfo=1/0/N:21,20,13,14,15,19,18,6,7,9,10,17,16,12,4,11,8,5,3,2,1/E:(3,4,5)(8,9)(10,11)/rA:56nOONCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s4;s4;s5s6;s5s7;s1;s2s11;s8;s8;s8;s3s11;s3;s3;s17;s18;s19;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-.3536,1.1681,-.7593;-.3791,2.514,1.052;-2.8128,-.3887,-.1976;2.9378,.0004,.1093;.4057,1.5617,.3725;2.6307,1.2194,-.7666;1.621,-.651,.5438;3.9496,-.9872,-.5313;1.7055,2.2131,-.0705;.6971,.3436,1.2417;-1.6449,1.7514,-.7101;-1.7299,2.2746,.7149;3.4398,-1.5656,-1.8527;5.2783,-.2699,-.7897;4.2295,-2.1442,.4332;-2.7258,.7507,-1.0915;-4.1142,-.5311,.4316;-2.2645,-1.6138,-.7534;-4.1434,-1.5233,1.5861;-3.108,-2.3107,-1.8171;-3.1701,-1.1956,2.7079;3.4218,.3764,1.0232;3.5497,1.7421,-1.0367;2.1737,.9,-1.7078;1.109,-1.0816,-.3223;1.8069,-1.4794,1.229;1.4856,3.0566,-.7312;2.207,2.622,.8123;1.1706,.6882,2.1666;-.2389,-.1463,1.5263;-1.6953,2.5861,-1.4232;-2.1875,1.5405,1.3872;-2.2865,3.2096,.7899;4.1651,-2.2714,-2.2648;2.5003,-2.108,-1.7306;3.2808,-.7951,-2.6092;5.1963,.5066,-1.5515;6.0355,-.9763,-1.1379;5.6631,.1991,.1197;4.5338,-1.7812,1.4182;3.3628,-2.7915,.5726;5.0377,-2.7737,.0539;-2.5609,.4404,-2.1299;-3.6721,1.301,-1.1097;-4.3968,.4497,.8256;-4.9027,-.8035,-.2888;-1.2849,-1.3795,-1.174;-2.0687,-2.3171,.0609;-3.9675,-2.5411,1.2261;-5.1637,-1.525,1.9794;-2.5713,-3.1768,-2.2083;-4.0591,-2.6711,-1.422;-3.3265,-1.6549,-2.6622;-3.3022,-1.8734,3.5527;-3.3223,-.1796,3.0787;-2.1313,-1.275,2.3866; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1414 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 1141 ENuc 1947.2031438560 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 2.418e-05 Time for diagonalization 0.452 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.224 sec Total time needed 0.682 sec 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 262.19809999999984 AuxInfo=1/0/N:21,20,13,14,15,19,18,6,7,9,10,17,16,12,4,11,8,5,3,2,1/E:(3,4,5)(8,9)(10,11)/rA:56nOONCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s4;s4;s5s6;s5s7;s1;s2s11;s8;s8;s8;s3s11;s3;s3;s17;s18;s19;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-.3536,1.1681,-.7593;-.3791,2.514,1.052;-2.8128,-.3887,-.1976;2.9378,.0004,.1093;.4057,1.5617,.3725;2.6307,1.2194,-.7666;1.621,-.651,.5438;3.9496,-.9872,-.5313;1.7055,2.2131,-.0705;.6971,.3436,1.2417;-1.6449,1.7514,-.7101;-1.7299,2.2746,.7149;3.4398,-1.5656,-1.8527;5.2783,-.2699,-.7897;4.2295,-2.1442,.4332;-2.7258,.7507,-1.0915;-4.1142,-.5311,.4316;-2.2645,-1.6138,-.7534;-4.1434,-1.5233,1.5861;-3.108,-2.3107,-1.8171;-3.1701,-1.1956,2.7079;3.4218,.3764,1.0232;3.5497,1.7421,-1.0367;2.1737,.9,-1.7078;1.109,-1.0816,-.3223;1.8069,-1.4794,1.229;1.4856,3.0566,-.7312;2.207,2.622,.8123;1.1706,.6882,2.1666;-.2389,-.1463,1.5263;-1.6953,2.5861,-1.4232;-2.1875,1.5405,1.3872;-2.2865,3.2096,.7899;4.1651,-2.2714,-2.2648;2.5003,-2.108,-1.7306;3.2808,-.7951,-2.6092;5.1963,.5066,-1.5515;6.0355,-.9763,-1.1379;5.6631,.1991,.1197;4.5338,-1.7812,1.4182;3.3628,-2.7915,.5726;5.0377,-2.7737,.0539;-2.5609,.4404,-2.1299;-3.6721,1.301,-1.1097;-4.3968,.4497,.8256;-4.9027,-.8035,-.2888;-1.2849,-1.3795,-1.174;-2.0687,-2.3171,.0609;-3.9675,-2.5411,1.2261;-5.1637,-1.525,1.9794;-2.5713,-3.1768,-2.2083;-4.0591,-2.6711,-1.422;-3.3265,-1.6549,-2.6622;-3.3022,-1.8734,3.5527;-3.3223,-.1796,3.0787;-2.1313,-1.275,2.3866; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 262.19809999999984 AuxInfo=1/0/N:21,20,13,14,15,19,18,6,7,9,10,17,16,12,4,11,8,5,3,2,1/E:(3,4,5)(8,9)(10,11)/rA:56nOONCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s4;s4;s5s6;s5s7;s1;s2s11;s8;s8;s8;s3s11;s3;s3;s17;s18;s19;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-.3536,1.1681,-.7593;-.3791,2.514,1.052;-2.8128,-.3887,-.1976;2.9378,.0004,.1093;.4057,1.5617,.3725;2.6307,1.2194,-.7666;1.621,-.651,.5438;3.9496,-.9872,-.5313;1.7055,2.2131,-.0705;.6971,.3436,1.2417;-1.6449,1.7514,-.7101;-1.7299,2.2746,.7149;3.4398,-1.5656,-1.8527;5.2783,-.2699,-.7897;4.2295,-2.1442,.4332;-2.7258,.7507,-1.0915;-4.1142,-.5311,.4316;-2.2645,-1.6138,-.7534;-4.1434,-1.5233,1.5861;-3.108,-2.3107,-1.8171;-3.1701,-1.1956,2.7079;3.4218,.3764,1.0232;3.5497,1.7421,-1.0367;2.1737,.9,-1.7078;1.109,-1.0816,-.3223;1.8069,-1.4794,1.229;1.4856,3.0566,-.7312;2.207,2.622,.8123;1.1706,.6882,2.1666;-.2389,-.1463,1.5263;-1.6953,2.5861,-1.4232;-2.1875,1.5405,1.3872;-2.2865,3.2096,.7899;4.1651,-2.2714,-2.2648;2.5003,-2.108,-1.7306;3.2808,-.7951,-2.6092;5.1963,.5066,-1.5515;6.0355,-.9763,-1.1379;5.6631,.1991,.1197;4.5338,-1.7812,1.4182;3.3628,-2.7915,.5726;5.0377,-2.7737,.0539;-2.5609,.4404,-2.1299;-3.6721,1.301,-1.1097;-4.3968,.4497,.8256;-4.9027,-.8035,-.2888;-1.2849,-1.3795,-1.174;-2.0687,-2.3171,.0609;-3.9675,-2.5411,1.2261;-5.1637,-1.525,1.9794;-2.5713,-3.1768,-2.2083;-4.0591,-2.6711,-1.422;-3.3265,-1.6549,-2.6622;-3.3022,-1.8734,3.5527;-3.3223,-.1796,3.0787;-2.1313,-1.275,2.3866; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3215 GEPOL Volume 2280.3457 GEPOL Surface-area 1326.2326 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.0s -912.31176494 1947.20314386 -2859.51490880 -5108.33217278 2248.81726398 -0.01493380 -1820.10680411 907.79503917 2.00497549 83.000501971908 83.000501971908 166.001003943816 -92.075477175082 0 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 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42.2946 42.3670 42.5325 42.5653 42.6911 42.8085 42.9867 43.0870 43.1163 43.2615 43.3988 43.4450 43.6691 43.7828 43.7999 43.9423 44.1859 44.2793 44.3668 44.5036 44.6183 44.7284 44.7697 44.9246 44.9962 45.0736 45.1427 45.2549 45.5332 45.5964 45.8463 46.0265 46.1561 46.1896 46.2600 46.3734 46.5437 46.6592 47.1763 47.3197 47.4235 47.4984 47.5889 47.7591 48.0150 48.1671 48.4153 48.4672 48.7179 48.7883 48.9304 49.2627 49.2918 49.4414 49.5432 49.7433 49.9927 50.1020 50.3126 50.6329 50.8364 50.9585 51.2350 51.3387 51.5490 51.6731 51.9034 51.9895 52.2651 52.5106 52.7091 53.0949 53.1271 53.8007 54.1045 54.3707 54.8087 55.1232 55.3424 55.6246 55.6397 55.8397 55.9225 56.3175 56.6499 57.1897 57.4572 57.7556 58.0133 58.5289 58.7419 58.8536 59.0694 59.1226 59.4064 59.7484 59.8841 60.2351 60.4504 60.7311 60.8095 60.9457 60.9890 61.4077 61.5270 61.7398 61.9064 62.1156 62.3923 62.7032 63.1032 63.2579 63.3617 63.5567 63.9307 64.2806 64.4548 64.6423 64.7597 65.4911 65.7363 66.1434 66.5099 66.7088 67.3518 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88.9083 88.9613 89.0607 89.0909 89.1979 89.3015 89.4676 89.5610 89.6467 89.8721 90.0280 90.2684 90.4131 90.5113 90.5241 90.6542 90.7747 90.8934 91.0111 91.2063 91.3542 91.4381 91.4765 91.6612 91.8526 91.9875 92.2764 92.4247 92.4994 92.5550 92.7764 92.9838 93.1247 93.2275 93.3536 93.4462 93.5696 93.7562 93.8567 94.0138 94.2547 94.4235 94.5144 94.6722 94.7634 94.9211 94.9981 95.1721 95.2740 95.4779 95.5111 95.5977 95.7853 95.9932 96.1261 96.1644 96.3300 96.3753 96.4353 96.6781 96.8285 97.1402 97.3723 97.4317 97.4682 97.6031 97.7006 97.9281 98.1421 98.3017 98.3654 98.5609 98.6309 98.9578 99.0602 99.1773 99.2681 99.3192 99.5195 99.7219 99.8577 99.9748 100.1671 100.3821 100.4417 100.5964 100.8415 100.9420 101.0907 101.2225 101.2983 101.4022 101.4889 101.8534 101.9510 102.1136 102.1720 102.3793 102.5658 102.6396 102.7485 102.8815 103.0804 103.2824 103.4055 103.4350 103.5038 103.6750 103.7939 103.8443 104.0166 104.1759 104.2810 104.3380 104.6409 104.7247 104.9721 105.0532 105.2188 105.3642 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6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4287 -0.3959 -0.2099 0.1093 0.5930 -0.2226 -0.2736 0.2625 -0.2800 -0.2458 0.2055 -0.0104 -0.3772 -0.3567 -0.3610 -0.1192 -0.1324 -0.0835 -0.0761 -0.2813 -0.2972 0.0570 0.0889 0.0768 0.0862 0.0874 0.0779 0.0820 0.0884 0.0503 0.0695 0.0672 0.1042 0.0975 0.0955 0.0967 0.0950 0.0940 0.0981 0.0986 0.0943 0.0950 0.0903 0.0892 0.0933 0.0877 0.0791 0.0822 0.0618 0.0717 0.0944 0.0832 0.0828 0.1029 0.0811 0.0813 1.9817 2.0060 2.7984 3.6672 3.7651 3.9119 3.9849 3.6725 4.0745 4.0162 3.8927 3.9894 3.9468 3.9209 3.9246 3.9296 3.9262 3.9599 3.8267 3.9296 3.9510 1.0174 1.0134 1.0218 0.9959 1.0146 1.0245 1.0170 1.0247 1.0384 1.0044 1.0045 0.9944 1.0050 1.0014 0.9996 1.0004 1.0068 1.0029 1.0028 0.9980 1.0071 1.0043 1.0065 0.9911 0.9978 1.0051 0.9881 1.0039 1.0109 1.0089 0.9987 1.0034 1.0068 0.9992 0.9919 1.9817 2.0060 2.7984 3.6672 3.7651 3.9119 3.9849 3.6725 4.0745 4.0162 3.8927 3.9894 3.9468 3.9209 3.9246 3.9296 3.9262 3.9599 3.8267 3.9296 3.9510 1.0174 1.0134 1.0218 0.9959 1.0146 1.0245 1.0170 1.0247 1.0384 1.0044 1.0045 0.9944 1.0050 1.0014 0.9996 1.0004 1.0068 1.0029 1.0028 0.9980 1.0071 1.0043 1.0065 0.9911 0.9978 1.0051 0.9881 1.0039 1.0109 1.0089 0.9987 1.0034 1.0068 0.9992 0.9919 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8662 0.9902 0.9935 0.9730 0.8959 0.9259 0.9513 0.8887 0.9065 0.9321 1.0015 0.9106 0.9319 0.9649 1.0051 1.0101 0.9356 1.0166 1.0069 0.9135 0.9173 0.9133 1.0042 1.0263 1.0176 1.0080 0.9245 0.9501 0.9879 1.0040 0.9728 0.9964 0.9952 0.9950 0.9932 1.0010 0.9923 0.9929 0.9935 1.0013 0.9859 0.9927 0.9390 1.0001 0.9991 0.9352 0.9971 0.9938 0.9219 1.0044 1.0040 0.9976 0.9937 0.9956 0.9996 0.9943 0.9927 0 4 0 10 1 4 1 11 2 15 2 16 2 17 3 5 3 6 3 7 3 21 4 8 4 9 5 8 5 22 5 23 6 9 6 24 6 25 7 12 7 13 7 14 8 26 8 27 9 28 9 29 10 11 10 15 10 30 11 31 11 32 12 33 12 34 12 35 13 36 13 37 13 38 14 39 14 40 14 41 15 42 15 43 16 18 16 44 16 45 17 19 17 46 17 47 18 20 18 48 18 49 19 50 19 51 19 52 20 53 20 54 20 55 -0.031272404 -912.343037345157 3.26629 -4.09039 -0.82410 -15.51702 15.17203 -0.34499 -0.96301 0.72155 -0.24145 0.92545 2.35231