Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O 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 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-4.3888,-2.0071,.1069;-2.4775,-2.4608,-.9435;.5334,1.7749,.029;1.7144,.8708,.3641;-.8123,1.2708,.5414;3.0516,1.4497,-.0797;-1.2697,-.0274,-.1124;4.2389,.5536,.2488;-2.6558,-.4388,.3546;5.5683,1.1432,-.1965;-3.1338,-1.7324,-.2392;.7194,2.7691,.4478;.4772,1.9132,-1.0569;1.7361,.6923,1.4455;1.5797,-.1113,-.1003;-.7596,1.135,1.6278;-1.5686,2.0439,.372;3.0269,1.6352,-1.1597;3.1982,2.4294,.3895;-.5588,-.827,.1072;-1.2688,.0975,-1.1996;4.0972,-.4242,-.2225;4.2653,.3668,1.3272;-3.3911,.3387,.1252;-2.6784,-.5462,1.4449;5.5886,1.3089,-1.276;6.4039,.4853,.0482;5.7594,2.1052,.2844;-4.6609,-2.8523,-.2827; 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 737 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 88 Dim 593 ENuc 602.4897935720 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 4.323e-05 Time for diagonalization 0.119 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.060 sec Total time needed 0.180 sec 8 8 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 1 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-4.3888,-2.0071,.1069;-2.4775,-2.4608,-.9435;.5334,1.7749,.029;1.7144,.8708,.3641;-.8123,1.2708,.5414;3.0516,1.4497,-.0797;-1.2697,-.0274,-.1124;4.2389,.5536,.2488;-2.6558,-.4388,.3546;5.5683,1.1432,-.1965;-3.1338,-1.7324,-.2392;.7194,2.7691,.4478;.4772,1.9132,-1.0569;1.7361,.6923,1.4455;1.5797,-.1113,-.1003;-.7596,1.135,1.6278;-1.5686,2.0439,.372;3.0269,1.6352,-1.1597;3.1982,2.4294,.3895;-.5588,-.827,.1072;-1.2688,.0975,-1.1996;4.0972,-.4242,-.2225;4.2653,.3668,1.3272;-3.3911,.3387,.1252;-2.6784,-.5462,1.4449;5.5886,1.3089,-1.276;6.4039,.4853,.0482;5.7594,2.1052,.2844;-4.6609,-2.8523,-.2827; 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" 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-4.3888,-2.0071,.1069;-2.4775,-2.4608,-.9435;.5334,1.7749,.029;1.7144,.8708,.3641;-.8123,1.2708,.5414;3.0516,1.4497,-.0797;-1.2697,-.0274,-.1124;4.2389,.5536,.2488;-2.6558,-.4388,.3546;5.5683,1.1432,-.1965;-3.1338,-1.7324,-.2392;.7194,2.7691,.4478;.4772,1.9132,-1.0569;1.7361,.6923,1.4455;1.5797,-.1113,-.1003;-.7596,1.135,1.6278;-1.5686,2.0439,.372;3.0269,1.6352,-1.1597;3.1982,2.4294,.3895;-.5588,-.827,.1072;-1.2688,.0975,-1.1996;4.0972,-.4242,-.2225;4.2653,.3668,1.3272;-3.3911,.3387,.1252;-2.6784,-.5462,1.4449;5.5886,1.3089,-1.276;6.4039,.4853,.0482;5.7594,2.1052,.2844;-4.6609,-2.8523,-.2827; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.6280 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 1801 GEPOL Volume 1239.9151 GEPOL Surface-area 802.1262 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -504.36039267 602.48979357 -1106.85018624 -1878.00805959 771.15787334 -0.01728197 -1006.30855943 501.94816676 2.00480573 43.999935332942 43.999935332942 87.999870665884 -49.759895931974 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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74.4912 75.0348 75.7391 75.9708 76.0432 76.3375 76.8910 77.5374 78.0977 78.1815 78.4579 78.7989 79.3069 79.4638 80.0237 80.3171 80.5372 80.8261 81.0374 81.1560 81.3242 81.6725 82.0493 82.1275 82.4651 82.7521 82.8381 83.2749 83.5322 84.2761 84.4271 84.6380 84.8633 85.0121 85.4301 85.5936 86.1415 86.4372 86.5587 86.6699 86.8282 87.0025 87.3716 87.8156 87.9365 88.1231 88.2002 88.5479 88.7571 88.9954 89.0379 89.1801 89.3275 89.5450 89.6474 90.0266 90.0709 90.2281 90.5187 90.7329 90.8931 91.1218 91.2646 91.4217 91.6401 91.8006 92.1322 92.4489 92.6105 92.7888 92.9436 93.5730 93.9270 94.0909 94.4949 94.6769 95.3201 95.7512 96.2406 96.7433 97.1062 97.4043 97.6480 98.2894 98.3925 98.6587 98.9070 99.3809 99.5025 99.7786 99.9007 100.5007 100.8390 100.9943 101.2770 101.5256 101.6126 101.9070 102.0271 102.7768 102.8235 103.1025 103.3232 103.7232 104.2124 104.7615 105.0963 105.2877 105.5598 106.1180 106.5538 107.1399 107.1893 107.4826 107.6247 107.9982 108.3371 108.3897 108.7882 108.8274 109.1265 109.3584 109.4478 109.5506 109.9413 110.0077 110.3305 110.5684 110.9881 111.1290 111.2095 111.8625 112.1215 112.2221 112.4968 112.6831 112.7789 113.1343 113.3607 113.8262 113.9037 114.1035 114.3059 114.3878 114.5942 114.7194 115.1554 115.5839 115.7003 115.7614 116.1862 116.2426 116.4447 116.7073 117.1147 117.5618 117.9801 118.2017 118.3489 118.5457 118.8380 119.1147 119.4581 119.5473 119.9196 120.2960 120.4378 120.6315 120.8545 120.9662 121.2482 121.6778 121.9165 122.3194 122.5564 123.0593 123.4118 123.8609 124.0146 124.5189 124.8917 125.1654 125.5942 125.8252 126.3564 127.5991 127.7020 127.8793 128.2887 128.9249 128.9920 129.8808 130.0283 130.4176 130.8346 131.1362 131.6453 131.8786 132.7074 133.0164 133.6218 133.6492 133.8239 134.6910 134.9404 135.3192 135.9326 135.9871 136.4748 136.5980 137.1236 137.3066 137.8194 137.9025 138.1228 138.5870 138.9773 140.0497 140.1490 140.4534 140.6444 141.2970 141.3558 141.8184 142.4035 142.8792 143.8955 144.0170 144.6360 145.3200 145.7322 145.8286 146.7984 147.6961 148.3652 148.8811 148.9310 149.2683 150.0010 150.1451 150.5837 151.1570 151.3573 152.0032 152.0658 152.4014 152.6365 153.2395 153.3055 153.5875 153.6528 153.8351 154.2521 154.3677 154.4058 154.9061 155.0251 155.2524 155.5589 156.2010 156.3087 156.8633 157.3258 157.7591 158.2452 158.5427 158.7979 159.0883 159.2650 160.0400 160.2664 160.4805 161.3169 162.4067 166.0645 166.3045 171.5753 175.2605 175.4809 178.0956 178.8357 180.4419 181.7772 184.3486 185.7257 189.3306 189.5386 192.3276 195.9642 201.0592 205.6144 206.8546 636.1186 636.6166 637.8110 639.0210 639.9215 640.9740 642.0462 642.8386 645.9344 1196.3176 1198.2353 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 26 27 28 O O 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 -0.305815 -0.453402 -0.128417 -0.108071 -0.136446 -0.117664 -0.086038 -0.074817 -0.152132 -0.281609 0.405281 0.071737 0.062240 0.057179 0.060863 0.065217 0.074883 0.056552 0.055546 0.061238 0.066754 0.053943 0.053302 0.099897 0.102304 0.077606 0.089720 0.077101 0.253050 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 O O 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 8.3058 8.4534 6.1284 6.1081 6.1364 6.1177 6.0860 6.0748 6.1521 6.2816 5.5947 0.9283 0.9378 0.9428 0.9391 0.9348 0.9251 0.9434 0.9445 0.9388 0.9332 0.9461 0.9467 0.9001 0.8977 0.9224 0.9103 0.9229 0.7470 8.0000 8.0000 6.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3058 -0.4534 -0.1284 -0.1081 -0.1364 -0.1177 -0.0860 -0.0748 -0.1521 -0.2816 0.4053 0.0717 0.0622 0.0572 0.0609 0.0652 0.0749 0.0566 0.0555 0.0612 0.0668 0.0539 0.0533 0.0999 0.1023 0.0776 0.0897 0.0771 0.2530 2.1804 2.0348 3.8993 3.8722 3.9204 3.8892 3.8562 3.8725 3.8459 3.9482 4.2275 1.0110 1.0093 1.0098 1.0086 1.0087 1.0102 1.0078 1.0094 1.0225 1.0152 1.0073 1.0071 1.0183 1.0140 1.0007 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