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 O O N N 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 1 1 2 2 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 4 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.1809,.5582,.1634;-.8868,1.1607,-1.5788;3.0915,-1.4615,-.2155;-.1801,1.3936,.5723;2.2342,.8065,.5431;2.1148,-.4011,-.3883;1.1608,1.8603,.2972;2.9935,-2.1347,1.0585;4.4466,-1.0544,-.5028;-3.2447,.1988,-.7228;-4.3818,-.3486,.1107;-1.0601,1.0444,-.38;-4.0402,-1.63,.8563;2.1875,.49,1.5898;3.2051,1.2928,.4115;2.174,-.0545,-1.4253;1.1244,-.8513,-.2722;1.3556,2.7291,.9288;1.1997,2.2118,-.7336;-.4209,1.2073,1.5339;3.6108,-3.0359,1.0518;1.9635,-2.4479,1.2404;3.3149,-1.5324,1.9214;5.0983,-1.9304,-.5384;4.8821,-.3597,.2312;4.4952,-.5728,-1.4813;-2.9015,-.5523,-1.4397;-3.573,1.0764,-1.2855;-4.729,.4185,.8082;-5.2126,-.5336,-.5749;-3.7214,-2.4148,.1673;-3.2415,-1.4833,1.5842;-4.9081,-2.0052,1.3998; 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 857 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 683 ENuc 849.6550557888 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 8.972e-05 Time for diagonalization 0.169 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.090 sec Total time needed 0.261 sec 8 8 7 7 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 1 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.1809,.5582,.1634;-.8868,1.1607,-1.5788;3.0915,-1.4615,-.2155;-.1801,1.3936,.5723;2.2342,.8065,.5431;2.1148,-.4011,-.3883;1.1608,1.8603,.2972;2.9935,-2.1347,1.0585;4.4466,-1.0544,-.5028;-3.2447,.1988,-.7228;-4.3818,-.3486,.1107;-1.0601,1.0444,-.38;-4.0402,-1.63,.8563;2.1875,.49,1.5898;3.2051,1.2928,.4115;2.174,-.0545,-1.4253;1.1244,-.8513,-.2722;1.3556,2.7291,.9288;1.1997,2.2118,-.7336;-.4209,1.2073,1.5339;3.6108,-3.0359,1.0518;1.9635,-2.4479,1.2404;3.3149,-1.5324,1.9214;5.0983,-1.9304,-.5384;4.8821,-.3597,.2312;4.4952,-.5728,-1.4813;-2.9015,-.5523,-1.4397;-3.573,1.0764,-1.2855;-4.729,.4185,.8082;-5.2126,-.5336,-.5749;-3.7214,-2.4148,.1673;-3.2415,-1.4833,1.5842;-4.9081,-2.0052,1.3998; 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" 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.1809,.5582,.1634;-.8868,1.1607,-1.5788;3.0915,-1.4615,-.2155;-.1801,1.3936,.5723;2.2342,.8065,.5431;2.1148,-.4011,-.3883;1.1608,1.8603,.2972;2.9935,-2.1347,1.0585;4.4466,-1.0544,-.5028;-3.2447,.1988,-.7228;-4.3818,-.3486,.1107;-1.0601,1.0444,-.38;-4.0402,-1.63,.8563;2.1875,.49,1.5898;3.2051,1.2928,.4115;2.174,-.0545,-1.4253;1.1244,-.8513,-.2722;1.3556,2.7291,.9288;1.1997,2.2118,-.7336;-.4209,1.2073,1.5339;3.6108,-3.0359,1.0518;1.9635,-2.4479,1.2404;3.3149,-1.5324,1.9214;5.0983,-1.9304,-.5384;4.8821,-.3597,.2312;4.4952,-.5728,-1.4813;-2.9015,-.5523,-1.4397;-3.573,1.0764,-1.2855;-4.729,.4185,.8082;-5.2126,-.5336,-.5749;-3.7214,-2.4148,.1673;-3.2415,-1.4833,1.5842;-4.9081,-2.0052,1.3998; 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 2016 GEPOL Volume 1445.5064 GEPOL Surface-area 907.9826 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -615.06142875 849.65505579 -1464.71648454 -2521.11773912 1056.40125459 -0.02250517 -1227.26326543 612.20183668 2.00467100 52.000099501004 52.000099501004 104.000199002009 -59.911771163458 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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123.2473 124.1353 124.4123 124.7641 125.2316 125.6908 126.0710 126.2883 126.6909 127.4609 127.9994 128.3134 128.6036 128.8443 128.9387 129.7694 130.0157 130.3167 130.4953 131.1364 131.4498 131.7216 132.0623 132.6641 132.8669 133.0732 133.4824 133.6673 133.7245 134.3327 134.6174 135.3148 135.4370 136.0236 136.2227 136.3786 136.6929 137.2534 137.3625 137.4903 138.0121 138.5615 138.8424 139.0059 139.4470 139.5624 140.1017 140.7476 141.0043 141.1089 141.6456 141.8671 142.4848 142.9092 143.3955 143.7039 143.8472 144.4585 144.6779 144.9425 145.3287 145.6832 145.7788 145.8791 146.5674 147.1103 147.9616 148.1453 148.1914 148.2536 148.5994 148.7183 148.9591 149.1926 149.5017 149.7200 150.0740 150.2921 150.4228 151.2499 151.4569 151.6179 151.7634 151.8566 151.8798 152.1654 152.4797 152.5591 153.2804 153.5969 154.0707 154.1610 154.6226 155.0363 155.1395 155.4151 155.6303 155.9792 156.3047 156.4665 156.7505 156.8688 157.2491 157.7753 157.9397 158.0156 158.2649 158.5537 158.6699 158.8278 158.9144 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