Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S P O O O O O N C C C C C C C C H H H H H H H H H H 1 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-1.9891,-.2421,1.8833;-2.2085,-.0494,-.0087;-1.0097,.7173,-.7898;-2.3026,-1.3765,-.879;-3.4606,.7809,-.5238;4.9298,-1.0984,-.4345;4.9765,.578,.8826;4.3968,-.1766,.1373;.3119,.468,-.5352;.9638,-.5418,-1.2283;.9833,1.2623,.3824;2.9791,.041,-.0891;2.3107,-.7578,-1.0055;2.3308,1.0519,.6058;-3.1404,-2.47,-.4836;-3.826,2.0344,.065;.4304,-1.1464,-1.9493;.4603,2.0477,.9107;2.8202,-1.5405,-1.5486;2.8557,1.6732,1.3168;-4.194,-2.2002,-.5613;-2.9187,-2.7884,.5355;-2.928,-3.2867,-1.1687;-4.7793,2.3179,-.3743;-3.0849,2.8024,-.1604;-3.941,1.9447,1.1455; 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 898 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 658 ENuc 1396.6159739376 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 8.091e-06 Time for diagonalization 0.149 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.078 sec Total time needed 0.229 sec 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-1.9891,-.2421,1.8833;-2.2085,-.0494,-.0087;-1.0097,.7173,-.7898;-2.3026,-1.3765,-.879;-3.4606,.7809,-.5238;4.9298,-1.0984,-.4345;4.9765,.578,.8826;4.3968,-.1766,.1373;.3119,.468,-.5352;.9638,-.5418,-1.2283;.9833,1.2623,.3824;2.9791,.041,-.0891;2.3107,-.7578,-1.0055;2.3308,1.0519,.6058;-3.1404,-2.47,-.4836;-3.826,2.0344,.065;.4304,-1.1464,-1.9493;.4603,2.0477,.9107;2.8202,-1.5405,-1.5486;2.8557,1.6732,1.3168;-4.194,-2.2002,-.5613;-2.9187,-2.7884,.5355;-2.928,-3.2867,-1.1687;-4.7793,2.3179,-.3743;-3.0849,2.8024,-.1604;-3.941,1.9447,1.1455; 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" 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-1.9891,-.2421,1.8833;-2.2085,-.0494,-.0087;-1.0097,.7173,-.7898;-2.3026,-1.3765,-.879;-3.4606,.7809,-.5238;4.9298,-1.0984,-.4345;4.9765,.578,.8826;4.3968,-.1766,.1373;.3119,.468,-.5352;.9638,-.5418,-1.2283;.9833,1.2623,.3824;2.9791,.041,-.0891;2.3107,-.7578,-1.0055;2.3308,1.0519,.6058;-3.1404,-2.47,-.4836;-3.826,2.0344,.065;.4304,-1.1464,-1.9493;.4603,2.0477,.9107;2.8202,-1.5405,-1.5486;2.8557,1.6732,1.3168;-4.194,-2.2002,-.5613;-2.9187,-2.7884,.5355;-2.928,-3.2867,-1.1687;-4.7793,2.3179,-.3743;-3.0849,2.8024,-.1604;-3.941,1.9447,1.1455; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 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 1571 GEPOL Volume 1706.5343 GEPOL Surface-area 964.0824 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1481.40051152 1396.61597394 -2878.01648546 -4811.79855735 1933.78207189 -0.02235150 -2958.42034252 1477.01983099 2.00296589 68.000047745973 68.000047745973 136.000095491946 -103.838388287573 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 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102.6780 103.1424 103.8860 104.3023 104.4525 104.5580 104.7340 105.4431 105.9441 106.1753 106.2539 106.3009 106.3572 106.7243 107.1437 107.2977 107.6720 108.2471 108.5035 108.7361 109.4766 109.6224 110.6283 110.7781 111.3906 111.7575 112.1307 112.4690 112.5068 112.6125 113.3945 113.6781 113.8931 114.0135 114.1218 115.3850 116.1586 116.1956 116.2770 116.5076 116.7109 116.9358 117.3722 117.9606 118.0644 118.1752 118.3968 118.4357 118.6421 118.9040 119.3258 119.7380 120.6948 121.0492 123.7748 124.2144 124.8012 124.8791 125.3685 125.5923 126.0296 126.1637 126.4161 126.9242 127.0591 127.8996 128.0880 128.6202 129.2131 130.5552 130.5940 131.0304 131.1800 131.8875 132.5597 132.7574 132.8003 133.2686 133.7378 134.8194 135.5041 136.3631 136.5040 136.6112 137.2174 137.3700 138.0559 138.3767 138.7263 138.8720 139.1745 139.4863 139.6439 140.4115 141.2541 141.5061 141.6633 141.9422 142.1067 142.2737 142.7239 143.4287 143.7801 143.8320 144.9600 145.4233 145.9364 146.0982 146.4633 146.8505 147.0480 147.2946 147.3936 147.5197 147.7067 147.8897 148.0611 148.6839 149.5368 149.8890 150.1745 151.1010 151.4425 152.4630 152.9646 153.0708 153.1479 153.5475 154.0110 154.3028 154.7572 155.1391 155.7786 156.3471 156.9971 157.2851 159.8931 160.0244 160.7572 161.4194 162.5552 162.6861 162.9521 163.4270 166.1735 166.6693 167.1304 169.2002 170.8348 171.5756 172.0800 172.2862 172.5766 173.5742 175.7464 175.9267 177.1951 177.8586 178.1479 179.1939 179.5968 181.2478 182.5099 183.1060 184.0448 184.8857 185.2998 186.4639 186.8680 187.2316 188.6115 189.1206 189.1337 189.6532 190.0248 190.6636 190.7669 190.8147 191.9456 194.7364 195.5301 197.0846 198.0771 198.3542 198.9084 201.1969 201.6802 202.4713 205.9150 206.5905 208.2560 215.8091 229.2702 231.5884 246.7591 247.1380 258.4838 442.1318 520.4297 619.4407 630.6131 632.8978 634.6189 636.7399 642.0261 642.0904 655.9685 890.7188 1199.8276 1201.6197 1202.4889 1203.8950 1207.6309 0.0000000 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 S P O O O O O N C C C C C C C C H H H H H H H H H H -0.437353 0.756761 -0.346958 -0.332863 -0.331861 -0.383449 -0.383467 0.531493 0.229305 -0.123123 -0.135230 0.054038 -0.127132 -0.117781 -0.113530 -0.110108 0.159062 0.154132 0.163578 0.164343 0.126924 0.110095 0.127642 0.130042 0.126917 0.108523 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 S P O O O O O N C C C C C C C C H H H H H H H H H H 16.4374 14.2432 8.3470 8.3329 8.3319 8.3834 8.3835 6.4685 5.7707 6.1231 6.1352 5.9460 6.1271 6.1178 6.1135 6.1101 0.8409 0.8459 0.8364 0.8357 0.8731 0.8899 0.8724 0.8700 0.8731 0.8915 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 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 -0.4374 0.7568 -0.3470 -0.3329 -0.3319 -0.3834 -0.3835 0.5315 0.2293 -0.1231 -0.1352 0.0540 -0.1271 -0.1178 -0.1135 -0.1101 0.1591 0.1541 0.1636 0.1643 0.1269 0.1101 0.1276 0.1300 0.1269 0.1085 2.0026 5.5080 2.1075 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